REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bfj_1_R DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.966 176.300 -0.557 0.000 0.893 4 R CA 0.000 55.889 56.100 -0.351 0.000 0.921 4 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 5 M N 1.457 120.638 119.600 -0.698 0.000 2.535 5 M HA 0.615 5.095 4.480 -0.000 0.000 0.314 5 M C -1.731 174.115 176.300 -0.757 0.000 1.153 5 M CA -0.753 54.220 55.300 -0.544 0.000 0.924 5 M CB 2.097 34.553 32.600 -0.240 0.000 1.710 5 M HN 0.040 nan 8.290 nan 0.000 0.451 6 F N 1.323 121.276 119.950 0.005 0.000 2.565 6 F HA 0.399 4.926 4.527 -0.000 0.000 0.313 6 F C -0.419 175.400 175.800 0.030 0.000 1.091 6 F CA -0.867 57.145 58.000 0.021 0.000 0.915 6 F CB 1.586 40.603 39.000 0.029 0.000 1.208 6 F HN 0.543 nan 8.300 nan 0.000 0.453 7 D N 0.296 120.826 120.400 0.217 0.000 2.217 7 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 7 D C -1.584 174.842 176.300 0.209 0.000 1.008 7 D CA -0.502 53.588 54.000 0.151 0.000 0.914 7 D CB 1.640 42.478 40.800 0.064 0.000 1.182 7 D HN 0.511 nan 8.370 nan 0.000 0.451 8 Y N 1.302 121.616 120.300 0.022 0.000 2.344 8 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 8 Y C -1.662 174.231 175.900 -0.012 0.000 1.067 8 Y CA -0.862 57.239 58.100 0.002 0.000 1.247 8 Y CB 0.816 39.275 38.460 -0.003 0.000 1.113 8 Y HN 0.421 nan 8.280 nan 0.000 0.465 9 L N 6.866 127.923 121.223 -0.277 0.000 2.325 9 L HA 0.896 5.236 4.340 -0.000 0.000 0.278 9 L C -0.945 175.741 176.870 -0.307 0.000 1.023 9 L CA -1.418 53.309 54.840 -0.189 0.000 0.811 9 L CB 1.790 43.791 42.059 -0.098 0.000 1.249 9 L HN 0.431 nan 8.230 nan 0.000 0.431 10 V N 3.107 122.930 119.914 -0.152 0.000 2.966 10 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 10 V C -2.496 173.576 176.094 -0.037 0.000 1.380 10 V CA -1.279 60.944 62.300 -0.127 0.000 0.966 10 V CB 2.892 34.651 31.823 -0.108 0.000 1.115 10 V HN 0.563 nan 8.190 nan 0.000 0.436 11 P HA 0.138 nan 4.420 nan 0.000 0.263 11 P C 0.550 177.855 177.300 0.009 0.000 1.175 11 P CA 0.474 63.572 63.100 -0.004 0.000 0.761 11 P CB 0.464 32.159 31.700 -0.009 0.000 0.794 12 N N 2.013 120.726 118.700 0.021 0.000 2.060 12 N HA -0.116 4.624 4.740 -0.000 0.000 0.195 12 N C -0.006 175.497 175.510 -0.010 0.000 1.028 12 N CA 1.282 54.343 53.050 0.018 0.000 0.861 12 N CB -0.072 38.433 38.487 0.031 0.000 1.029 12 N HN 0.164 nan 8.380 nan 0.000 0.428 13 V N 0.888 120.794 119.914 -0.014 0.000 2.483 13 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 13 V C -1.178 174.876 176.094 -0.067 0.000 1.027 13 V CA -0.876 61.380 62.300 -0.073 0.000 0.855 13 V CB 1.608 33.416 31.823 -0.024 0.000 0.995 13 V HN 0.161 nan 8.190 nan 0.000 0.424 14 N N 4.153 122.753 118.700 -0.166 0.000 2.284 14 N HA 0.752 5.492 4.740 -0.000 0.000 0.300 14 N C -1.323 174.002 175.510 -0.308 0.000 1.047 14 N CA -0.424 52.586 53.050 -0.067 0.000 0.821 14 N CB 2.004 40.541 38.487 0.084 0.000 1.337 14 N HN 0.460 nan 8.380 nan 0.000 0.482 15 F N 1.824 121.754 119.950 -0.034 0.000 2.492 15 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 15 F C -0.396 175.403 175.800 -0.002 0.000 1.079 15 F CA -0.708 57.194 58.000 -0.162 0.000 0.967 15 F CB 1.070 40.010 39.000 -0.100 0.000 1.169 15 F HN 0.420 nan 8.300 nan 0.000 0.472 16 F N -0.497 119.596 119.950 0.239 0.000 2.741 16 F HA 0.883 5.410 4.527 -0.000 0.000 0.311 16 F C -0.321 175.628 175.800 0.247 0.000 1.149 16 F CA -1.360 56.781 58.000 0.235 0.000 0.930 16 F CB 1.421 40.581 39.000 0.266 0.000 1.312 16 F HN 0.856 nan 8.300 nan 0.000 0.450 17 G N 0.470 109.617 108.800 0.578 0.000 2.515 17 G HA2 0.231 4.191 3.960 -0.000 0.000 0.686 17 G HA3 0.231 4.191 3.960 -0.000 0.000 0.686 17 G C -3.501 171.514 174.900 0.191 0.000 1.274 17 G CA -1.003 44.340 45.100 0.404 0.000 0.874 17 G HN 0.593 nan 8.290 nan 0.000 0.631 18 P HA 0.149 nan 4.420 nan 0.000 0.261 18 P C 0.589 177.913 177.300 0.040 0.000 1.183 18 P CA 0.858 63.990 63.100 0.054 0.000 0.761 18 P CB 0.426 32.145 31.700 0.032 0.000 0.785 19 N N 1.712 120.426 118.700 0.022 0.000 2.829 19 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 19 N C 0.884 176.353 175.510 -0.070 0.000 1.090 19 N CA 1.028 54.070 53.050 -0.014 0.000 0.781 19 N CB -1.560 36.923 38.487 -0.008 0.000 1.124 19 N HN 0.466 nan 8.380 nan 0.000 0.559 20 A N -0.466 122.340 122.820 -0.023 0.000 2.172 20 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 20 A C 2.063 179.554 177.584 -0.155 0.000 1.154 20 A CA 1.129 53.135 52.037 -0.051 0.000 0.701 20 A CB -0.278 18.774 19.000 0.087 0.000 0.789 20 A HN 0.444 nan 8.150 nan 0.000 0.465 21 I N 0.601 121.085 120.570 -0.143 0.000 2.756 21 I HA -0.172 3.998 4.170 -0.000 0.000 0.262 21 I C 2.449 178.285 176.117 -0.469 0.000 1.225 21 I CA 1.561 62.753 61.300 -0.180 0.000 1.472 21 I CB -0.158 37.819 38.000 -0.039 0.000 1.094 21 I HN 0.410 nan 8.210 nan 0.000 0.454 22 S N -0.381 114.913 115.700 -0.677 0.000 2.537 22 S HA -0.086 4.384 4.470 -0.000 0.000 0.240 22 S C 1.488 175.670 174.600 -0.698 0.000 0.981 22 S CA 1.001 58.496 58.200 -1.175 0.000 0.948 22 S CB -0.936 61.843 63.200 -0.702 0.000 0.759 22 S HN 0.388 nan 8.310 nan 0.000 0.531 23 V N -0.915 118.690 119.914 -0.515 0.000 3.427 23 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 23 V C 1.877 177.788 176.094 -0.306 0.000 1.412 23 V CA 0.172 62.212 62.300 -0.434 0.000 1.086 23 V CB -0.608 30.802 31.823 -0.688 0.000 0.964 23 V HN 0.376 nan 8.190 nan 0.000 0.439 24 V N -0.120 119.665 119.914 -0.214 0.000 2.392 24 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 24 V C 2.488 178.563 176.094 -0.031 0.000 1.059 24 V CA 2.568 64.818 62.300 -0.082 0.000 1.051 24 V CB -1.794 30.027 31.823 -0.004 0.000 0.658 24 V HN 0.474 nan 8.190 nan 0.000 0.455 25 G N -0.294 108.502 108.800 -0.007 0.000 2.404 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 25 G C 1.557 176.452 174.900 -0.007 0.000 1.174 25 G CA 0.857 45.970 45.100 0.021 0.000 0.780 25 G HN 0.611 nan 8.290 nan 0.000 0.537 26 E N -0.217 119.959 120.200 -0.039 0.000 2.150 26 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 26 E C 2.620 179.204 176.600 -0.026 0.000 0.985 26 E CA 0.315 56.693 56.400 -0.036 0.000 0.814 26 E CB 0.059 29.723 29.700 -0.060 0.000 0.752 26 E HN 0.114 nan 8.360 nan 0.000 0.466 27 R N -0.167 120.306 120.500 -0.045 0.000 2.153 27 R HA -0.009 4.330 4.340 -0.000 0.000 0.218 27 R C 2.253 178.564 176.300 0.019 0.000 1.072 27 R CA 0.651 56.748 56.100 -0.005 0.000 0.990 27 R CB -0.758 29.532 30.300 -0.017 0.000 0.889 27 R HN 0.333 nan 8.270 nan 0.000 0.452 28 C N 0.576 119.884 119.300 0.015 0.000 2.446 28 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 28 C C 2.588 177.592 174.990 0.024 0.000 1.366 28 C CA 0.353 59.387 59.018 0.027 0.000 1.763 28 C CB -0.560 27.198 27.740 0.030 0.000 1.929 28 C HN 0.497 nan 8.230 nan 0.000 0.509 29 Q N 0.504 120.314 119.800 0.016 0.000 2.016 29 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 29 Q C 2.138 178.149 176.000 0.019 0.000 0.978 29 Q CA 1.339 57.151 55.803 0.014 0.000 0.833 29 Q CB -0.246 28.497 28.738 0.009 0.000 0.895 29 Q HN 0.639 nan 8.270 nan 0.000 0.427 30 L N 0.360 121.597 121.223 0.023 0.000 2.265 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 30 L C 1.867 178.755 176.870 0.031 0.000 1.117 30 L CA 0.686 55.543 54.840 0.028 0.000 0.782 30 L CB -0.157 41.923 42.059 0.036 0.000 0.914 30 L HN 0.222 nan 8.230 nan 0.000 0.441 31 L N -0.480 120.764 121.223 0.034 0.000 2.591 31 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 31 L C 1.337 178.227 176.870 0.032 0.000 1.133 31 L CA 0.369 55.231 54.840 0.036 0.000 0.880 31 L CB -0.297 41.786 42.059 0.041 0.000 1.033 31 L HN 0.417 nan 8.230 nan 0.000 0.450 32 G N 0.352 109.167 108.800 0.026 0.000 2.160 32 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 32 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 32 G C 0.411 175.325 174.900 0.022 0.000 1.022 32 G CA -0.044 45.069 45.100 0.022 0.000 0.741 32 G HN 0.501 nan 8.290 nan 0.000 0.508 33 G N -0.755 108.060 108.800 0.026 0.000 2.332 33 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 33 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 33 G C 0.629 175.536 174.900 0.012 0.000 1.123 33 G CA -0.362 44.754 45.100 0.026 0.000 0.873 33 G HN 0.163 nan 8.290 nan 0.000 0.460 34 K N 0.615 121.014 120.400 -0.001 0.000 2.399 34 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 34 K C 0.487 177.075 176.600 -0.019 0.000 1.103 34 K CA 0.277 56.557 56.287 -0.011 0.000 0.986 34 K CB 1.038 33.528 32.500 -0.018 0.000 0.952 34 K HN 0.531 nan 8.250 nan 0.000 0.541 35 K N 0.685 121.068 120.400 -0.029 0.000 2.565 35 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 35 K C -1.790 174.792 176.600 -0.029 0.000 0.956 35 K CA -0.321 55.944 56.287 -0.036 0.000 0.809 35 K CB 2.011 34.471 32.500 -0.066 0.000 1.267 35 K HN -0.019 nan 8.250 nan 0.000 0.438 36 A N 3.304 126.131 122.820 0.011 0.000 2.294 36 A HA 0.636 4.956 4.320 -0.000 0.000 0.330 36 A C -1.333 176.303 177.584 0.086 0.000 1.133 36 A CA -0.769 51.305 52.037 0.061 0.000 0.836 36 A CB 1.020 20.064 19.000 0.072 0.000 1.190 36 A HN 0.650 nan 8.150 nan 0.000 0.492 37 L N 2.496 123.820 121.223 0.169 0.000 2.283 37 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 37 L C -0.703 176.279 176.870 0.186 0.000 1.033 37 L CA -0.479 54.486 54.840 0.208 0.000 0.848 37 L CB 0.952 43.224 42.059 0.355 0.000 1.226 37 L HN 0.620 nan 8.230 nan 0.000 0.429 38 L N 7.104 128.421 121.223 0.158 0.000 2.407 38 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 38 L C -0.692 176.283 176.870 0.175 0.000 1.110 38 L CA 0.191 55.116 54.840 0.142 0.000 0.863 38 L CB 0.883 43.005 42.059 0.105 0.000 1.207 38 L HN 0.365 nan 8.230 nan 0.000 0.454 39 V N 5.568 125.591 119.914 0.181 0.000 2.364 39 V HA 0.525 4.645 4.120 -0.000 0.000 0.272 39 V C 0.464 176.622 176.094 0.107 0.000 1.036 39 V CA -0.180 62.247 62.300 0.212 0.000 0.880 39 V CB 1.207 33.164 31.823 0.223 0.000 0.991 39 V HN 0.916 nan 8.190 nan 0.000 0.460 40 T N 2.641 117.210 114.554 0.024 0.000 2.731 40 T HA 0.314 4.664 4.350 -0.000 0.000 0.300 40 T C -1.367 173.273 174.700 -0.101 0.000 1.283 40 T CA -0.550 61.533 62.100 -0.028 0.000 1.005 40 T CB 2.015 70.878 68.868 -0.009 0.000 1.420 40 T HN 0.626 nan 8.240 nan 0.000 0.503 41 D N 0.869 121.221 120.400 -0.079 0.000 2.387 41 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 41 D C 0.931 177.181 176.300 -0.083 0.000 1.141 41 D CA -0.474 53.473 54.000 -0.087 0.000 0.987 41 D CB 1.257 42.022 40.800 -0.059 0.000 1.116 41 D HN 0.336 nan 8.370 nan 0.000 0.491 42 K N 0.634 120.986 120.400 -0.079 0.000 2.007 42 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 42 K C 1.886 178.462 176.600 -0.039 0.000 1.047 42 K CA 0.818 57.067 56.287 -0.063 0.000 0.937 42 K CB -0.722 31.743 32.500 -0.058 0.000 0.718 42 K HN 0.538 nan 8.250 nan 0.000 0.438 43 G N 1.647 110.428 108.800 -0.031 0.000 2.475 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 43 G C 1.670 176.560 174.900 -0.017 0.000 1.125 43 G CA 0.669 45.757 45.100 -0.020 0.000 0.755 43 G HN 0.144 nan 8.290 nan 0.000 0.565 44 L N -0.210 121.000 121.223 -0.021 0.000 2.072 44 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 44 L C 2.029 178.893 176.870 -0.010 0.000 1.079 44 L CA 0.197 55.029 54.840 -0.013 0.000 0.752 44 L CB -0.248 41.801 42.059 -0.016 0.000 0.906 44 L HN 0.175 nan 8.230 nan 0.000 0.436 49 D N -3.782 116.619 120.400 0.002 0.000 1.895 49 D HA 0.066 4.706 4.640 -0.000 0.000 0.313 49 D C 1.026 177.326 176.300 -0.002 0.000 1.403 49 D CA 0.210 54.210 54.000 -0.001 0.000 0.997 49 D CB -0.118 40.682 40.800 -0.000 0.000 2.880 49 D HN 0.047 nan 8.370 nan 0.000 0.244 50 G N -0.009 108.794 108.800 0.005 0.000 2.593 50 G HA2 0.402 4.362 3.960 -0.000 0.000 0.189 50 G HA3 0.402 4.362 3.960 -0.000 0.000 0.189 50 G C 1.402 176.317 174.900 0.025 0.000 1.560 50 G CA 0.708 45.812 45.100 0.008 0.000 0.648 50 G HN 0.535 nan 8.290 nan 0.000 1.097 51 A N 0.614 123.449 122.820 0.025 0.000 1.859 51 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 51 A C 2.453 180.066 177.584 0.048 0.000 1.198 51 A CA 2.558 54.617 52.037 0.036 0.000 0.629 51 A CB -0.932 18.084 19.000 0.026 0.000 0.830 51 A HN 0.930 nan 8.150 nan 0.000 0.446 52 V N -0.119 119.818 119.914 0.039 0.000 2.951 52 V HA -0.088 4.032 4.120 -0.000 0.000 0.255 52 V C 1.638 177.765 176.094 0.056 0.000 1.088 52 V CA 2.036 64.364 62.300 0.047 0.000 1.109 52 V CB -0.596 31.246 31.823 0.031 0.000 0.724 52 V HN 0.514 nan 8.190 nan 0.000 0.471 53 D N -0.104 120.323 120.400 0.046 0.000 2.178 53 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 53 D C 2.180 178.523 176.300 0.071 0.000 0.974 53 D CA 0.794 54.821 54.000 0.045 0.000 0.841 53 D CB -0.033 40.779 40.800 0.019 0.000 0.953 53 D HN 0.337 nan 8.370 nan 0.000 0.478 54 K N 0.248 120.700 120.400 0.087 0.000 2.026 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 54 K C 2.183 178.944 176.600 0.268 0.000 1.048 54 K CA 1.086 57.467 56.287 0.158 0.000 0.929 54 K CB -0.991 31.619 32.500 0.183 0.000 0.713 54 K HN 0.200 nan 8.250 nan 0.000 0.439 55 T N 0.860 115.531 114.554 0.195 0.000 2.833 55 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 55 T C 1.918 176.708 174.700 0.151 0.000 1.054 55 T CA 0.741 62.950 62.100 0.182 0.000 1.135 55 T CB -0.015 68.927 68.868 0.123 0.000 0.869 55 T HN -0.059 nan 8.240 nan 0.000 0.466 56 L N 0.604 121.896 121.223 0.116 0.000 2.093 56 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 56 L C 2.362 179.268 176.870 0.061 0.000 1.085 56 L CA 2.029 56.916 54.840 0.078 0.000 0.755 56 L CB -1.159 40.935 42.059 0.059 0.000 0.904 56 L HN 0.538 nan 8.230 nan 0.000 0.435 57 H N -1.685 117.362 119.070 -0.039 0.000 2.270 57 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 57 H C 2.005 177.233 175.328 -0.166 0.000 1.077 57 H CA 2.111 58.065 56.048 -0.157 0.000 1.294 57 H CB -0.266 29.312 29.762 -0.306 0.000 1.371 57 H HN 0.349 nan 8.280 nan 0.000 0.491 58 Y N -1.053 119.281 120.300 0.056 0.000 2.509 58 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 58 Y C 2.078 177.947 175.900 -0.052 0.000 1.133 58 Y CA 0.072 58.166 58.100 -0.011 0.000 1.283 58 Y CB 0.157 38.654 38.460 0.062 0.000 1.001 58 Y HN 0.247 nan 8.280 nan 0.000 0.555 59 L N 0.020 121.301 121.223 0.097 0.000 2.131 59 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 59 L C 2.018 178.886 176.870 -0.004 0.000 1.087 59 L CA 1.617 56.486 54.840 0.049 0.000 0.767 59 L CB -0.366 41.726 42.059 0.055 0.000 0.917 59 L HN 0.071 nan 8.230 nan 0.000 0.441 60 R N -1.144 119.325 120.500 -0.053 0.000 2.240 60 R HA -0.036 4.303 4.340 -0.000 0.000 0.203 60 R C 1.843 178.077 176.300 -0.111 0.000 1.011 60 R CA 0.410 56.463 56.100 -0.077 0.000 1.007 60 R CB -0.062 30.186 30.300 -0.087 0.000 0.911 60 R HN 0.398 nan 8.270 nan 0.000 0.468 61 E N 0.894 120.997 120.200 -0.162 0.000 2.274 61 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 61 E C 1.109 177.674 176.600 -0.058 0.000 0.996 61 E CA 0.763 57.070 56.400 -0.155 0.000 0.840 61 E CB 0.203 29.769 29.700 -0.223 0.000 0.772 61 E HN 0.318 nan 8.360 nan 0.000 0.491 62 A N -0.447 122.357 122.820 -0.027 0.000 2.348 62 A HA 0.356 4.676 4.320 -0.000 0.000 0.224 62 A C 1.342 178.918 177.584 -0.012 0.000 1.227 62 A CA 0.664 52.696 52.037 -0.008 0.000 0.885 62 A CB 0.300 19.304 19.000 0.008 0.000 0.933 62 A HN 0.316 nan 8.150 nan 0.000 0.506 63 G N -0.782 108.005 108.800 -0.022 0.000 2.131 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.223 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.223 63 G C -0.195 174.697 174.900 -0.014 0.000 0.990 63 G CA 0.124 45.212 45.100 -0.020 0.000 0.671 63 G HN 0.342 nan 8.290 nan 0.000 0.521 64 I N 1.781 122.345 120.570 -0.010 0.000 2.304 64 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 64 I C 0.700 176.814 176.117 -0.005 0.000 1.018 64 I CA -0.476 60.823 61.300 -0.003 0.000 1.260 64 I CB 1.132 39.138 38.000 0.009 0.000 1.390 64 I HN 0.155 nan 8.210 nan 0.000 0.475 65 E N 4.418 124.613 120.200 -0.009 0.000 2.373 65 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 65 E C -0.851 175.749 176.600 -0.000 0.000 1.073 65 E CA -0.330 56.065 56.400 -0.009 0.000 0.894 65 E CB 2.068 31.759 29.700 -0.015 0.000 1.008 65 E HN 0.361 nan 8.360 nan 0.000 0.420 66 V N 1.025 120.943 119.914 0.007 0.000 2.709 66 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 66 V C -1.493 174.617 176.094 0.027 0.000 1.062 66 V CA -0.453 61.861 62.300 0.023 0.000 0.901 66 V CB 1.684 33.529 31.823 0.036 0.000 1.003 66 V HN 0.705 nan 8.190 nan 0.000 0.425 67 A N 7.100 129.943 122.820 0.039 0.000 2.291 67 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 67 A C -0.649 176.993 177.584 0.096 0.000 1.224 67 A CA -0.510 51.558 52.037 0.053 0.000 0.821 67 A CB 0.816 19.836 19.000 0.033 0.000 1.172 67 A HN 1.614 nan 8.150 nan 0.000 0.494 68 I N 0.789 121.418 120.570 0.099 0.000 2.385 68 I HA 0.762 4.932 4.170 -0.000 0.000 0.294 68 I C -0.978 175.251 176.117 0.187 0.000 0.988 68 I CA -0.537 60.838 61.300 0.125 0.000 1.265 68 I CB 0.919 38.965 38.000 0.076 0.000 1.388 68 I HN 0.459 nan 8.210 nan 0.000 0.480 69 F N 7.827 127.809 119.950 0.053 0.000 2.402 69 F HA 0.521 5.048 4.527 -0.000 0.000 0.355 69 F C -0.401 175.423 175.800 0.041 0.000 1.123 69 F CA -0.920 57.110 58.000 0.050 0.000 1.021 69 F CB 1.106 40.145 39.000 0.065 0.000 1.160 69 F HN 0.708 nan 8.300 nan 0.000 0.451 70 D N 2.210 122.252 120.400 -0.596 0.000 2.538 70 D HA 0.203 4.843 4.640 -0.000 0.000 0.231 70 D C 1.100 177.046 176.300 -0.591 0.000 1.229 70 D CA -0.081 53.627 54.000 -0.487 0.000 0.828 70 D CB 0.224 40.901 40.800 -0.204 0.000 1.035 70 D HN 0.617 nan 8.370 nan 0.000 0.495 71 G N 0.149 108.188 108.800 -1.268 0.000 3.448 71 G HA2 0.273 4.233 3.960 -0.000 0.000 0.261 71 G HA3 0.273 4.233 3.960 -0.000 0.000 0.261 71 G C 0.215 174.913 174.900 -0.336 0.000 1.173 71 G CA -0.309 44.409 45.100 -0.636 0.000 0.835 71 G HN 0.180 nan 8.290 nan 0.000 0.534 72 V N 0.908 120.613 119.914 -0.348 0.000 2.572 72 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 72 V C 0.179 176.242 176.094 -0.051 0.000 1.039 72 V CA -0.202 62.055 62.300 -0.072 0.000 1.055 72 V CB 1.152 32.953 31.823 -0.036 0.000 0.969 72 V HN 0.360 nan 8.190 nan 0.000 0.482 73 E N 6.032 126.231 120.200 -0.001 0.000 2.222 73 E HA 0.367 4.717 4.350 -0.000 0.000 0.272 73 E C -2.495 174.105 176.600 -0.001 0.000 0.982 73 E CA -2.125 54.274 56.400 -0.002 0.000 0.842 73 E CB 1.363 31.073 29.700 0.017 0.000 1.144 73 E HN 0.479 nan 8.360 nan 0.000 0.397 74 P HA -0.059 nan 4.420 nan 0.000 0.263 74 P C -1.097 176.212 177.300 0.015 0.000 1.195 74 P CA 0.280 63.385 63.100 0.007 0.000 0.762 74 P CB -0.041 31.666 31.700 0.013 0.000 0.799 75 N N 1.080 119.788 118.700 0.014 0.000 2.471 75 N HA -0.122 4.618 4.740 -0.000 0.000 0.286 75 N C -2.600 172.914 175.510 0.007 0.000 1.327 75 N CA -0.270 52.786 53.050 0.010 0.000 0.657 75 N CB -1.260 37.240 38.487 0.023 0.000 0.901 75 N HN 0.368 nan 8.380 nan 0.000 0.531 76 P HA 0.113 nan 4.420 nan 0.000 0.276 76 P C -0.366 176.942 177.300 0.013 0.000 1.243 76 P CA 0.093 63.201 63.100 0.013 0.000 0.768 76 P CB 0.779 32.484 31.700 0.009 0.000 0.856 77 K N 2.618 123.046 120.400 0.046 0.000 2.090 77 K HA 0.153 4.473 4.320 -0.000 0.000 0.249 77 K C 0.891 177.547 176.600 0.092 0.000 0.995 77 K CA -0.403 55.922 56.287 0.063 0.000 0.914 77 K CB 0.674 33.213 32.500 0.065 0.000 1.057 77 K HN 0.392 nan 8.250 nan 0.000 0.462 78 D N -0.326 120.153 120.400 0.132 0.000 2.178 78 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 78 D C 1.378 177.744 176.300 0.111 0.000 0.974 78 D CA 1.637 55.736 54.000 0.164 0.000 0.841 78 D CB -0.702 40.238 40.800 0.233 0.000 0.953 78 D HN 0.653 nan 8.370 nan 0.000 0.478 79 T N -1.893 112.716 114.554 0.092 0.000 2.881 79 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 79 T C 1.614 176.374 174.700 0.098 0.000 1.068 79 T CA 1.258 63.405 62.100 0.078 0.000 1.131 79 T CB -0.849 68.059 68.868 0.066 0.000 0.871 79 T HN 0.284 nan 8.240 nan 0.000 0.479 80 N N 0.924 119.701 118.700 0.129 0.000 2.166 80 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 80 N C 1.781 177.366 175.510 0.124 0.000 1.019 80 N CA 1.086 54.265 53.050 0.215 0.000 0.856 80 N CB -0.268 38.358 38.487 0.232 0.000 0.993 80 N HN 0.217 nan 8.380 nan 0.000 0.426 81 V N 1.278 121.231 119.914 0.064 0.000 2.379 81 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 81 V C 2.269 178.331 176.094 -0.052 0.000 1.044 81 V CA 1.394 63.687 62.300 -0.012 0.000 1.036 81 V CB -0.492 31.354 31.823 0.037 0.000 0.664 81 V HN 0.226 nan 8.190 nan 0.000 0.453 82 R N 0.098 120.599 120.500 0.002 0.000 2.096 82 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 82 R C 2.091 178.367 176.300 -0.041 0.000 1.139 82 R CA 2.117 58.215 56.100 -0.003 0.000 0.952 82 R CB -0.384 29.931 30.300 0.026 0.000 0.854 82 R HN 0.551 nan 8.270 nan 0.000 0.436 83 D N -1.137 119.238 120.400 -0.041 0.000 2.149 83 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 83 D C 1.777 177.855 176.300 -0.371 0.000 0.972 83 D CA 1.376 55.336 54.000 -0.068 0.000 0.835 83 D CB -0.466 40.399 40.800 0.108 0.000 0.966 83 D HN 0.397 nan 8.370 nan 0.000 0.476 84 G N 0.852 109.257 108.800 -0.659 0.000 2.408 84 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 84 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 84 G C 1.587 176.208 174.900 -0.464 0.000 1.150 84 G CA 0.392 44.804 45.100 -1.147 0.000 0.776 84 G HN 0.239 nan 8.290 nan 0.000 0.542 85 L N 1.230 122.317 121.223 -0.227 0.000 2.109 85 L HA 0.308 4.648 4.340 -0.000 0.000 0.207 85 L C 2.903 179.776 176.870 0.004 0.000 1.086 85 L CA 1.887 56.688 54.840 -0.066 0.000 0.760 85 L CB -0.558 41.477 42.059 -0.041 0.000 0.910 85 L HN 0.184 nan 8.230 nan 0.000 0.437 86 A N -1.287 121.506 122.820 -0.045 0.000 2.125 86 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 86 A C 2.113 179.695 177.584 -0.002 0.000 1.156 86 A CA 1.712 53.743 52.037 -0.010 0.000 0.671 86 A CB -0.764 18.229 19.000 -0.011 0.000 0.794 86 A HN 0.339 nan 8.150 nan 0.000 0.459 87 V N -2.069 117.826 119.914 -0.031 0.000 2.500 87 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 87 V C 2.090 178.209 176.094 0.041 0.000 1.039 87 V CA 1.326 63.633 62.300 0.011 0.000 1.053 87 V CB -0.865 30.970 31.823 0.020 0.000 0.695 87 V HN 0.601 nan 8.190 nan 0.000 0.463 88 F N 1.137 121.041 119.950 -0.077 0.000 2.202 88 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 88 F C 2.531 178.313 175.800 -0.030 0.000 1.082 88 F CA 1.688 59.660 58.000 -0.046 0.000 1.313 88 F CB -0.094 38.873 39.000 -0.055 0.000 1.024 88 F HN -0.057 nan 8.300 nan 0.000 0.495 89 R N -0.399 120.168 120.500 0.112 0.000 2.062 89 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 89 R C 2.456 178.732 176.300 -0.040 0.000 1.125 89 R CA 1.218 57.341 56.100 0.038 0.000 0.966 89 R CB -0.429 29.916 30.300 0.075 0.000 0.861 89 R HN 0.222 nan 8.270 nan 0.000 0.433 90 R N 0.863 121.349 120.500 -0.023 0.000 2.092 90 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 90 R C 1.429 177.699 176.300 -0.049 0.000 1.119 90 R CA 1.277 57.362 56.100 -0.025 0.000 0.970 90 R CB 0.186 30.483 30.300 -0.005 0.000 0.864 90 R HN 0.107 nan 8.270 nan 0.000 0.440 91 E N 0.428 120.583 120.200 -0.074 0.000 2.442 91 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 91 E C -0.158 176.361 176.600 -0.136 0.000 1.030 91 E CA 0.236 56.584 56.400 -0.086 0.000 0.869 91 E CB 0.361 30.017 29.700 -0.073 0.000 0.857 91 E HN 0.323 nan 8.360 nan 0.000 0.505 92 Q N -0.319 119.364 119.800 -0.194 0.000 2.464 92 Q HA -0.161 4.179 4.340 -0.000 0.000 0.304 92 Q C -0.798 174.989 176.000 -0.355 0.000 1.401 92 Q CA 0.042 55.700 55.803 -0.242 0.000 0.806 92 Q CB -2.237 26.417 28.738 -0.140 0.000 1.134 92 Q HN 0.246 nan 8.270 nan 0.000 0.411 93 C N 0.356 119.272 119.300 -0.639 0.000 2.662 93 C HA 0.034 4.494 4.460 -0.000 0.000 0.420 93 C C 1.676 176.219 174.990 -0.745 0.000 1.314 93 C CA 0.213 58.773 59.018 -0.764 0.000 1.963 93 C CB 0.618 27.745 27.740 -1.023 0.000 2.686 93 C HN 0.577 nan 8.230 nan 0.000 0.609 94 D N 0.353 120.593 120.400 -0.267 0.000 2.417 94 D HA 0.333 4.973 4.640 -0.000 0.000 0.207 94 D C -0.014 176.354 176.300 0.112 0.000 1.075 94 D CA 0.278 54.240 54.000 -0.065 0.000 0.851 94 D CB 0.309 41.083 40.800 -0.044 0.000 0.976 94 D HN 0.632 nan 8.370 nan 0.000 0.505 95 I N -0.058 120.626 120.570 0.190 0.000 2.882 95 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 95 I C -1.774 174.522 176.117 0.298 0.000 1.462 95 I CA -0.787 60.650 61.300 0.229 0.000 1.000 95 I CB 1.963 40.032 38.000 0.115 0.000 1.340 95 I HN -0.320 nan 8.210 nan 0.000 0.462 96 I N 6.903 127.604 120.570 0.218 0.000 2.362 96 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 96 I C -0.921 175.266 176.117 0.118 0.000 0.994 96 I CA -0.894 60.511 61.300 0.175 0.000 1.158 96 I CB 1.765 39.802 38.000 0.063 0.000 1.315 96 I HN 0.165 nan 8.210 nan 0.000 0.451 97 V N 4.851 124.841 119.914 0.127 0.000 2.350 97 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 97 V C 0.277 176.448 176.094 0.129 0.000 1.014 97 V CA -0.552 61.814 62.300 0.110 0.000 0.831 97 V CB 1.648 33.530 31.823 0.099 0.000 1.000 97 V HN 0.833 nan 8.190 nan 0.000 0.433 98 T N 2.288 116.928 114.554 0.143 0.000 2.795 98 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 98 T C -0.627 174.202 174.700 0.215 0.000 0.980 98 T CA -0.706 61.511 62.100 0.194 0.000 1.012 98 T CB 1.715 70.755 68.868 0.287 0.000 0.936 98 T HN 0.560 nan 8.240 nan 0.000 0.457 99 V N 3.138 123.143 119.914 0.152 0.000 2.483 99 V HA 0.848 4.968 4.120 -0.000 0.000 0.297 99 V C 0.131 176.242 176.094 0.029 0.000 1.027 99 V CA 0.917 63.292 62.300 0.124 0.000 0.855 99 V CB 0.753 32.634 31.823 0.096 0.000 0.995 99 V HN 1.635 nan 8.190 nan 0.000 0.424 100 G N 4.164 112.954 108.800 -0.017 0.000 2.332 100 G HA2 0.427 4.387 3.960 -0.000 0.000 0.265 100 G HA3 0.427 4.387 3.960 -0.000 0.000 0.265 100 G C 0.151 174.894 174.900 -0.262 0.000 1.329 100 G CA 0.123 45.148 45.100 -0.126 0.000 0.949 100 G HN 1.358 nan 8.290 nan 0.000 0.476 101 G N -0.801 107.859 108.800 -0.233 0.000 3.311 101 G HA2 0.503 4.463 3.960 -0.000 0.000 0.169 101 G HA3 0.503 4.463 3.960 -0.000 0.000 0.169 101 G C 1.511 176.237 174.900 -0.289 0.000 1.852 101 G CA 1.128 46.127 45.100 -0.167 0.000 1.010 101 G HN 1.741 nan 8.290 nan 0.000 0.530 102 G N -0.436 108.303 108.800 -0.103 0.000 2.411 102 G HA2 0.017 3.977 3.960 -0.000 0.000 0.213 102 G HA3 0.017 3.977 3.960 -0.000 0.000 0.213 102 G C 2.085 176.946 174.900 -0.065 0.000 1.166 102 G CA 1.434 46.514 45.100 -0.034 0.000 0.802 102 G HN 0.462 nan 8.290 nan 0.000 0.533 103 S N 1.969 117.625 115.700 -0.073 0.000 2.359 103 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 103 S C 0.114 174.688 174.600 -0.042 0.000 1.038 103 S CA 1.841 60.014 58.200 -0.046 0.000 1.051 103 S CB -1.033 62.145 63.200 -0.036 0.000 0.944 103 S HN 0.279 nan 8.310 nan 0.000 0.433 104 P HA -0.077 nan 4.420 nan 0.000 0.218 104 P C 0.781 178.109 177.300 0.048 0.000 1.148 104 P CA 1.238 64.312 63.100 -0.043 0.000 0.822 104 P CB -0.112 31.525 31.700 -0.104 0.000 0.784 105 H N -1.257 117.836 119.070 0.039 0.000 2.333 105 H HA -0.060 4.496 4.556 -0.000 0.000 0.302 105 H C 1.607 176.945 175.328 0.015 0.000 1.075 105 H CA 0.754 56.821 56.048 0.031 0.000 1.348 105 H CB -0.216 29.566 29.762 0.033 0.000 1.393 105 H HN 0.094 nan 8.280 nan 0.000 0.509 106 D N 0.261 120.736 120.400 0.125 0.000 2.117 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 106 D C 2.218 178.536 176.300 0.030 0.000 0.982 106 D CA 0.717 54.748 54.000 0.051 0.000 0.828 106 D CB -0.624 40.182 40.800 0.011 0.000 0.967 106 D HN 0.316 nan 8.370 nan 0.000 0.464 107 C N 0.969 120.298 119.300 0.048 0.000 2.422 107 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 107 C C 2.789 177.816 174.990 0.062 0.000 1.305 107 C CA 1.306 60.362 59.018 0.065 0.000 1.757 107 C CB -1.174 26.634 27.740 0.113 0.000 1.962 107 C HN 0.407 nan 8.230 nan 0.000 0.499 108 G N -0.098 108.749 108.800 0.077 0.000 2.421 108 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 108 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 108 G C 1.804 176.698 174.900 -0.010 0.000 1.143 108 G CA 0.511 45.646 45.100 0.057 0.000 0.784 108 G HN 0.646 nan 8.290 nan 0.000 0.541 109 K N 0.236 120.631 120.400 -0.008 0.000 2.103 109 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 109 K C 2.733 179.291 176.600 -0.070 0.000 1.052 109 K CA 0.667 56.923 56.287 -0.051 0.000 0.945 109 K CB -0.279 32.196 32.500 -0.042 0.000 0.722 109 K HN 0.229 nan 8.250 nan 0.000 0.443 110 G N 1.883 110.659 108.800 -0.039 0.000 2.476 110 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 110 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 110 G C 1.515 176.380 174.900 -0.058 0.000 1.164 110 G CA 0.940 46.025 45.100 -0.025 0.000 0.768 110 G HN 0.138 nan 8.290 nan 0.000 0.560 111 I N 1.303 121.817 120.570 -0.093 0.000 2.226 111 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 111 I C 3.075 179.023 176.117 -0.282 0.000 1.100 111 I CA 0.995 62.188 61.300 -0.178 0.000 1.374 111 I CB -0.437 37.441 38.000 -0.202 0.000 1.057 111 I HN 0.252 nan 8.210 nan 0.000 0.413 112 G N 1.172 109.810 108.800 -0.270 0.000 2.421 112 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 112 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 112 G C 1.685 176.486 174.900 -0.165 0.000 1.171 112 G CA 0.727 45.657 45.100 -0.285 0.000 0.775 112 G HN 0.314 nan 8.290 nan 0.000 0.543 113 I N 1.499 121.997 120.570 -0.120 0.000 2.127 113 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 113 I C 3.266 179.390 176.117 0.012 0.000 1.075 113 I CA 1.241 62.488 61.300 -0.088 0.000 1.334 113 I CB -0.239 37.643 38.000 -0.197 0.000 1.040 113 I HN 0.238 nan 8.210 nan 0.000 0.405 114 A N 0.426 123.231 122.820 -0.025 0.000 2.067 114 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 114 A C 2.442 180.023 177.584 -0.006 0.000 1.158 114 A CA 1.578 53.625 52.037 0.018 0.000 0.661 114 A CB -0.664 18.342 19.000 0.010 0.000 0.801 114 A HN 0.458 nan 8.150 nan 0.000 0.452 115 A N -1.142 121.627 122.820 -0.084 0.000 2.014 115 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 115 A C 1.757 179.314 177.584 -0.046 0.000 1.163 115 A CA 1.850 53.837 52.037 -0.083 0.000 0.652 115 A CB -0.307 18.526 19.000 -0.278 0.000 0.808 115 A HN 0.422 nan 8.150 nan 0.000 0.449 116 T N -1.491 113.019 114.554 -0.072 0.000 3.170 116 T HA 0.297 4.647 4.350 -0.000 0.000 0.288 116 T C -0.561 173.849 174.700 -0.484 0.000 0.992 116 T CA -0.167 61.803 62.100 -0.216 0.000 0.909 116 T CB -0.090 68.622 68.868 -0.260 0.000 1.133 116 T HN 0.505 nan 8.240 nan 0.000 0.530 117 H N 1.060 120.063 119.070 -0.111 0.000 2.782 117 H HA 0.507 5.063 4.556 -0.000 0.000 0.347 117 H C -0.568 174.808 175.328 0.080 0.000 1.038 117 H CA -0.943 55.035 56.048 -0.116 0.000 1.255 117 H CB 1.127 30.588 29.762 -0.501 0.000 1.623 117 H HN 0.008 nan 8.280 nan 0.000 0.525 118 E N 2.091 122.443 120.200 0.254 0.000 2.820 118 E HA 0.142 4.492 4.350 -0.000 0.000 0.251 118 E C 1.200 177.943 176.600 0.237 0.000 0.944 118 E CA 1.626 58.151 56.400 0.209 0.000 0.955 118 E CB -0.131 29.674 29.700 0.174 0.000 0.904 118 E HN 0.855 nan 8.360 nan 0.000 0.513 119 G N 4.425 113.311 108.800 0.143 0.000 2.622 119 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.307 119 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.307 119 G C 0.054 175.030 174.900 0.125 0.000 1.226 119 G CA 0.223 45.383 45.100 0.101 0.000 0.997 119 G HN 0.752 nan 8.290 nan 0.000 0.551 120 D N -0.316 120.122 120.400 0.063 0.000 2.368 120 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 120 D C 1.471 177.832 176.300 0.101 0.000 1.169 120 D CA -0.186 53.844 54.000 0.050 0.000 0.906 120 D CB 0.851 41.644 40.800 -0.012 0.000 1.187 120 D HN 0.233 nan 8.370 nan 0.000 0.435 121 L N 1.830 123.131 121.223 0.131 0.000 2.316 121 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 121 L C 1.692 178.592 176.870 0.051 0.000 1.070 121 L CA 0.641 55.624 54.840 0.238 0.000 0.820 121 L CB -0.681 41.569 42.059 0.319 0.000 0.992 121 L HN 0.608 nan 8.230 nan 0.000 0.466 122 Y N 0.938 121.025 120.300 -0.356 0.000 2.365 122 Y HA -0.354 4.196 4.550 -0.000 0.000 0.287 122 Y C 2.477 178.145 175.900 -0.387 0.000 1.162 122 Y CA 1.684 59.374 58.100 -0.684 0.000 1.260 122 Y CB 0.141 38.234 38.460 -0.612 0.000 0.976 122 Y HN 0.466 nan 8.280 nan 0.000 0.548 123 Q N -1.636 117.942 119.800 -0.370 0.000 2.230 123 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 123 Q C 0.801 176.553 176.000 -0.414 0.000 0.963 123 Q CA 1.399 56.927 55.803 -0.458 0.000 0.866 123 Q CB -0.679 27.755 28.738 -0.507 0.000 0.931 123 Q HN 0.568 nan 8.270 nan 0.000 0.452 124 Y N 1.264 121.493 120.300 -0.118 0.000 2.490 124 Y HA 0.381 4.931 4.550 -0.000 0.000 0.281 124 Y C 0.927 176.803 175.900 -0.041 0.000 1.174 124 Y CA -0.365 57.690 58.100 -0.076 0.000 1.295 124 Y CB -0.162 38.251 38.460 -0.079 0.000 1.062 124 Y HN 0.172 nan 8.280 nan 0.000 0.522 125 A N 0.588 123.432 122.820 0.040 0.000 2.477 125 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 125 A C 1.091 178.697 177.584 0.037 0.000 1.078 125 A CA 0.966 53.063 52.037 0.100 0.000 0.770 125 A CB -0.586 18.429 19.000 0.026 0.000 1.011 125 A HN 0.610 nan 8.150 nan 0.000 0.494 126 G N 0.898 109.749 108.800 0.085 0.000 2.280 126 G HA2 0.298 4.258 3.960 -0.000 0.000 0.277 126 G HA3 0.298 4.258 3.960 -0.000 0.000 0.277 126 G C -0.064 174.877 174.900 0.068 0.000 1.288 126 G CA -0.055 45.082 45.100 0.061 0.000 1.075 126 G HN 1.509 nan 8.290 nan 0.000 0.480 127 I N -0.539 120.066 120.570 0.059 0.000 3.378 127 I HA 0.548 4.718 4.170 -0.000 0.000 0.133 127 I C 1.151 177.297 176.117 0.049 0.000 1.403 127 I CA 0.187 61.521 61.300 0.057 0.000 0.943 127 I CB -0.462 37.574 38.000 0.060 0.000 1.661 127 I HN 0.601 nan 8.210 nan 0.000 0.907 128 E N 0.213 120.448 120.200 0.059 0.000 1.814 128 E HA 0.133 4.483 4.350 -0.000 0.000 0.264 128 E C 0.073 176.712 176.600 0.066 0.000 1.179 128 E CA 0.366 56.809 56.400 0.072 0.000 0.972 128 E CB -0.195 29.574 29.700 0.116 0.000 1.077 128 E HN 0.717 nan 8.360 nan 0.000 0.417 129 T N 0.768 115.348 114.554 0.042 0.000 2.971 129 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 129 T C 0.497 175.218 174.700 0.036 0.000 1.022 129 T CA -0.465 61.677 62.100 0.070 0.000 0.980 129 T CB 0.252 69.188 68.868 0.112 0.000 1.044 129 T HN 0.121 nan 8.240 nan 0.000 0.501 130 L N 3.269 124.434 121.223 -0.098 0.000 2.416 130 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 130 L C 1.442 178.316 176.870 0.007 0.000 1.161 130 L CA 0.613 55.317 54.840 -0.227 0.000 0.845 130 L CB 1.008 42.822 42.059 -0.408 0.000 1.119 130 L HN 0.268 nan 8.230 nan 0.000 0.464 131 T N 0.457 115.113 114.554 0.170 0.000 3.042 131 T HA 0.232 4.582 4.350 -0.000 0.000 0.245 131 T C 0.530 175.262 174.700 0.054 0.000 1.029 131 T CA 0.009 62.179 62.100 0.116 0.000 1.120 131 T CB 0.144 69.070 68.868 0.098 0.000 0.917 131 T HN 0.452 nan 8.240 nan 0.000 0.467 132 N N 1.966 120.681 118.700 0.024 0.000 2.335 132 N HA 0.405 5.144 4.740 -0.000 0.000 0.304 132 N C -3.094 172.327 175.510 -0.148 0.000 1.135 132 N CA -2.150 50.805 53.050 -0.159 0.000 0.817 132 N CB 1.134 39.400 38.487 -0.369 0.000 1.294 132 N HN 0.051 nan 8.380 nan 0.000 0.497 133 P HA 0.092 nan 4.420 nan 0.000 0.267 133 P C 0.033 177.258 177.300 -0.124 0.000 1.205 133 P CA 0.085 63.091 63.100 -0.156 0.000 0.765 133 P CB 0.702 32.345 31.700 -0.096 0.000 0.828 134 L N 4.804 125.954 121.223 -0.121 0.000 2.476 134 L HA 0.295 4.635 4.340 -0.000 0.000 0.255 134 L C -1.721 175.100 176.870 -0.081 0.000 1.218 134 L CA -2.059 52.720 54.840 -0.101 0.000 0.819 134 L CB -0.801 41.186 42.059 -0.120 0.000 1.119 134 L HN 0.204 nan 8.230 nan 0.000 0.485 135 P HA 0.129 nan 4.420 nan 0.000 0.269 135 P C -2.489 174.803 177.300 -0.013 0.000 1.209 135 P CA -0.865 62.229 63.100 -0.011 0.000 0.776 135 P CB -0.271 31.416 31.700 -0.022 0.000 0.876 136 P HA 0.142 nan 4.420 nan 0.000 0.268 136 P C -0.487 176.829 177.300 0.026 0.000 1.204 136 P CA 0.633 63.747 63.100 0.023 0.000 0.768 136 P CB 0.277 32.003 31.700 0.043 0.000 0.842 137 I N 2.684 123.258 120.570 0.007 0.000 2.406 137 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 137 I C -0.515 175.614 176.117 0.020 0.000 0.999 137 I CA -0.911 60.396 61.300 0.010 0.000 1.124 137 I CB 2.023 40.012 38.000 -0.019 0.000 1.289 137 I HN -0.042 nan 8.210 nan 0.000 0.441 138 V N 6.106 126.043 119.914 0.038 0.000 2.293 138 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 138 V C 0.322 176.439 176.094 0.039 0.000 1.021 138 V CA -0.569 61.756 62.300 0.041 0.000 0.815 138 V CB 1.237 33.091 31.823 0.052 0.000 1.025 138 V HN 0.797 nan 8.190 nan 0.000 0.448 139 A N 4.818 127.634 122.820 -0.006 0.000 2.252 139 A HA 0.684 5.004 4.320 -0.000 0.000 0.309 139 A C -0.130 177.451 177.584 -0.006 0.000 1.285 139 A CA -0.419 51.581 52.037 -0.063 0.000 0.900 139 A CB 1.112 19.915 19.000 -0.327 0.000 1.157 139 A HN 1.260 nan 8.150 nan 0.000 0.536 140 V N 3.857 123.842 119.914 0.118 0.000 2.333 140 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 140 V C 0.076 176.333 176.094 0.271 0.000 1.028 140 V CA -0.851 61.539 62.300 0.150 0.000 0.851 140 V CB 0.878 32.773 31.823 0.120 0.000 1.000 140 V HN 0.887 nan 8.190 nan 0.000 0.456 141 N N 4.060 122.898 118.700 0.230 0.000 2.530 141 N HA 0.261 5.001 4.740 -0.000 0.000 0.277 141 N C 0.289 175.909 175.510 0.184 0.000 1.168 141 N CA 0.199 53.436 53.050 0.312 0.000 0.979 141 N CB 1.885 40.521 38.487 0.248 0.000 1.141 141 N HN 0.809 nan 8.380 nan 0.000 0.459 142 T N 0.495 115.133 114.554 0.140 0.000 3.058 142 T HA 0.094 4.444 4.350 -0.000 0.000 0.278 142 T C -0.142 174.595 174.700 0.061 0.000 0.974 142 T CA 0.105 62.252 62.100 0.078 0.000 0.893 142 T CB 0.314 69.210 68.868 0.047 0.000 1.138 142 T HN 0.460 nan 8.240 nan 0.000 0.529 143 T N 1.846 116.448 114.554 0.080 0.000 2.841 143 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 143 T C -0.375 174.379 174.700 0.089 0.000 0.991 143 T CA -0.471 61.671 62.100 0.070 0.000 0.966 143 T CB 1.144 70.048 68.868 0.060 0.000 0.962 143 T HN 0.069 nan 8.240 nan 0.000 0.438 144 A N 3.100 125.961 122.820 0.069 0.000 3.074 144 A HA 0.580 4.900 4.320 -0.000 0.000 0.251 144 A C 1.332 178.974 177.584 0.097 0.000 1.695 144 A CA 0.302 52.382 52.037 0.071 0.000 1.343 144 A CB -0.849 18.172 19.000 0.034 0.000 1.078 144 A HN 1.004 nan 8.150 nan 0.000 0.644 145 G N -1.057 107.826 108.800 0.139 0.000 2.445 145 G HA2 0.043 4.003 3.960 -0.000 0.000 0.204 145 G HA3 0.043 4.003 3.960 -0.000 0.000 0.204 145 G C 1.250 176.331 174.900 0.301 0.000 1.542 145 G CA 0.932 46.139 45.100 0.178 0.000 0.584 145 G HN 0.565 nan 8.290 nan 0.000 1.127 146 T N -1.279 113.432 114.554 0.262 0.000 2.953 146 T HA 0.417 4.767 4.350 -0.000 0.000 0.247 146 T C 1.950 176.800 174.700 0.250 0.000 1.029 146 T CA 1.639 63.916 62.100 0.295 0.000 1.144 146 T CB -0.144 68.844 68.868 0.200 0.000 0.870 146 T HN 1.598 nan 8.240 nan 0.000 0.446 147 A N 0.760 123.702 122.820 0.204 0.000 2.847 147 A HA -0.228 4.092 4.320 -0.000 0.000 0.263 147 A C 1.702 179.337 177.584 0.085 0.000 1.391 147 A CA 1.144 53.260 52.037 0.132 0.000 0.866 147 A CB -2.624 16.442 19.000 0.109 0.000 1.057 147 A HN 0.533 nan 8.150 nan 0.000 0.673 148 S N 0.273 116.068 115.700 0.159 0.000 2.440 148 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 148 S C 1.837 176.432 174.600 -0.009 0.000 1.010 148 S CA 1.306 59.585 58.200 0.132 0.000 0.972 148 S CB -0.275 63.072 63.200 0.245 0.000 0.774 148 S HN 0.990 nan 8.310 nan 0.000 0.501 149 E N 0.683 120.805 120.200 -0.129 0.000 2.472 149 E HA -0.041 4.309 4.350 -0.000 0.000 0.200 149 E C 1.236 177.746 176.600 -0.150 0.000 1.046 149 E CA 0.651 56.848 56.400 -0.338 0.000 0.871 149 E CB -0.135 29.352 29.700 -0.356 0.000 0.806 149 E HN 0.406 nan 8.360 nan 0.000 0.533 150 V N 0.666 120.521 119.914 -0.099 0.000 3.330 150 V HA 0.118 4.238 4.120 -0.000 0.000 0.309 150 V C 0.097 176.107 176.094 -0.140 0.000 1.481 150 V CA 0.232 62.473 62.300 -0.098 0.000 1.068 150 V CB 0.903 32.680 31.823 -0.076 0.000 0.935 150 V HN 0.117 nan 8.190 nan 0.000 0.453 151 T N 0.884 115.364 114.554 -0.124 0.000 2.925 151 T HA 0.282 4.632 4.350 -0.000 0.000 0.285 151 T C 1.100 175.729 174.700 -0.119 0.000 1.021 151 T CA -0.529 61.488 62.100 -0.139 0.000 1.042 151 T CB 1.512 70.339 68.868 -0.068 0.000 1.037 151 T HN 0.402 nan 8.240 nan 0.000 0.481 152 R N 1.565 121.949 120.500 -0.194 0.000 2.297 152 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 152 R C -0.506 175.626 176.300 -0.280 0.000 0.943 152 R CA 0.250 56.206 56.100 -0.240 0.000 1.038 152 R CB -0.214 29.919 30.300 -0.280 0.000 0.957 152 R HN 0.609 nan 8.270 nan 0.000 0.484 153 H N 0.095 119.131 119.070 -0.057 0.000 2.525 153 H HA 0.281 4.837 4.556 -0.000 0.000 0.339 153 H C -0.717 174.591 175.328 -0.033 0.000 1.109 153 H CA -0.178 55.855 56.048 -0.025 0.000 1.352 153 H CB 1.567 31.337 29.762 0.012 0.000 1.461 153 H HN 0.140 nan 8.280 nan 0.000 0.533 154 C N 4.507 123.850 119.300 0.072 0.000 2.442 154 C HA 0.551 5.011 4.460 -0.000 0.000 0.335 154 C C -0.852 174.104 174.990 -0.056 0.000 1.134 154 C CA -0.593 58.427 59.018 0.003 0.000 1.344 154 C CB -0.500 27.222 27.740 -0.030 0.000 1.956 154 C HN 0.709 nan 8.230 nan 0.000 0.438 155 V N 8.901 128.757 119.914 -0.097 0.000 2.350 155 V HA 0.660 4.780 4.120 -0.000 0.000 0.285 155 V C -1.129 174.781 176.094 -0.306 0.000 1.014 155 V CA -0.263 61.908 62.300 -0.216 0.000 0.831 155 V CB 1.091 32.829 31.823 -0.142 0.000 1.000 155 V HN 0.826 nan 8.190 nan 0.000 0.433 156 L N 4.768 125.615 121.223 -0.626 0.000 2.298 156 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 156 L C 0.427 176.993 176.870 -0.507 0.000 1.010 156 L CA -0.391 54.130 54.840 -0.532 0.000 0.812 156 L CB 2.013 43.792 42.059 -0.467 0.000 1.331 156 L HN 0.563 nan 8.230 nan 0.000 0.450 157 T N 0.933 115.415 114.554 -0.121 0.000 2.779 157 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 157 T C 0.127 174.970 174.700 0.237 0.000 0.987 157 T CA -0.532 61.606 62.100 0.063 0.000 0.966 157 T CB 0.997 69.884 68.868 0.033 0.000 0.933 157 T HN 0.419 nan 8.240 nan 0.000 0.442 158 N N 2.199 121.074 118.700 0.291 0.000 2.420 158 N HA 0.026 4.766 4.740 -0.000 0.000 0.262 158 N C 0.752 176.252 175.510 -0.017 0.000 1.144 158 N CA -0.108 52.981 53.050 0.065 0.000 0.952 158 N CB 0.921 39.244 38.487 -0.274 0.000 1.081 158 N HN 0.494 nan 8.380 nan 0.000 0.480 159 T N 2.428 116.970 114.554 -0.020 0.000 3.023 159 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 159 T C 1.493 176.165 174.700 -0.047 0.000 1.093 159 T CA 0.739 62.829 62.100 -0.016 0.000 1.129 159 T CB 0.114 68.984 68.868 0.003 0.000 0.899 159 T HN 0.638 nan 8.240 nan 0.000 0.491 160 E N 1.666 121.808 120.200 -0.097 0.000 2.015 160 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 160 E C 2.335 178.885 176.600 -0.084 0.000 0.991 160 E CA 1.827 58.168 56.400 -0.099 0.000 0.802 160 E CB -0.109 29.501 29.700 -0.150 0.000 0.759 160 E HN 0.592 nan 8.360 nan 0.000 0.447 161 T N -3.211 111.275 114.554 -0.113 0.000 3.054 161 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 161 T C 1.295 175.981 174.700 -0.024 0.000 1.092 161 T CA 1.075 63.136 62.100 -0.065 0.000 1.121 161 T CB -0.091 68.733 68.868 -0.073 0.000 0.912 161 T HN 0.363 nan 8.240 nan 0.000 0.489 162 K N -0.799 119.588 120.400 -0.021 0.000 3.339 162 K HA 0.143 4.463 4.320 -0.000 0.000 0.299 162 K C 0.271 176.889 176.600 0.031 0.000 1.270 162 K CA 1.230 57.522 56.287 0.008 0.000 0.875 162 K CB -2.853 29.651 32.500 0.007 0.000 1.298 162 K HN 1.744 nan 8.250 nan 0.000 0.485 163 V N -0.224 119.716 119.914 0.043 0.000 2.919 163 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 163 V C 0.539 176.710 176.094 0.129 0.000 1.077 163 V CA -0.940 61.407 62.300 0.079 0.000 0.977 163 V CB 1.513 33.390 31.823 0.090 0.000 1.039 163 V HN 0.376 nan 8.190 nan 0.000 0.441 164 K N 2.130 122.599 120.400 0.114 0.000 2.126 164 K HA 0.745 5.065 4.320 -0.000 0.000 0.257 164 K C -1.016 175.732 176.600 0.246 0.000 1.007 164 K CA 0.068 56.417 56.287 0.103 0.000 0.928 164 K CB 1.128 33.618 32.500 -0.016 0.000 1.013 164 K HN 0.777 nan 8.250 nan 0.000 0.473 165 F N -2.040 117.968 119.950 0.097 0.000 2.613 165 F HA 0.604 5.131 4.527 -0.000 0.000 0.310 165 F C -1.311 174.546 175.800 0.095 0.000 1.085 165 F CA -1.263 56.819 58.000 0.136 0.000 0.945 165 F CB 0.896 40.062 39.000 0.277 0.000 1.298 165 F HN 0.080 nan 8.300 nan 0.000 0.455 166 V N 3.267 123.291 119.914 0.184 0.000 2.680 166 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 166 V C -0.390 175.804 176.094 0.167 0.000 1.052 166 V CA -0.817 61.535 62.300 0.087 0.000 0.908 166 V CB 1.922 33.812 31.823 0.111 0.000 1.001 166 V HN 0.779 nan 8.190 nan 0.000 0.431 167 I N 3.798 124.433 120.570 0.109 0.000 2.382 167 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 167 I C -0.690 175.439 176.117 0.020 0.000 1.007 167 I CA -0.670 60.681 61.300 0.085 0.000 1.142 167 I CB 1.872 39.914 38.000 0.070 0.000 1.289 167 I HN 0.302 nan 8.210 nan 0.000 0.453 168 V N 5.334 125.254 119.914 0.009 0.000 2.311 168 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 168 V C 0.014 176.068 176.094 -0.067 0.000 1.022 168 V CA -0.111 62.146 62.300 -0.071 0.000 0.830 168 V CB 1.036 32.837 31.823 -0.037 0.000 1.012 168 V HN 0.783 nan 8.190 nan 0.000 0.452 169 S N 4.740 120.377 115.700 -0.105 0.000 2.550 169 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 169 S C 0.378 174.941 174.600 -0.062 0.000 1.145 169 S CA -0.688 57.467 58.200 -0.074 0.000 0.852 169 S CB 1.440 64.538 63.200 -0.171 0.000 1.119 169 S HN 0.782 nan 8.310 nan 0.000 0.465 170 W N 4.013 125.261 121.300 -0.088 0.000 2.425 170 W HA 0.019 4.679 4.660 -0.000 0.000 0.277 170 W C 0.886 177.365 176.519 -0.067 0.000 1.231 170 W CA 0.579 57.876 57.345 -0.080 0.000 1.248 170 W CB -0.690 28.735 29.460 -0.057 0.000 1.117 170 W HN 0.687 nan 8.180 nan 0.000 0.568 171 R N 0.941 120.921 120.500 -0.866 0.000 2.316 171 R HA -0.027 4.313 4.340 -0.000 0.000 0.202 171 R C 1.530 177.609 176.300 -0.368 0.000 1.029 171 R CA 1.102 56.731 56.100 -0.784 0.000 1.018 171 R CB -0.424 29.367 30.300 -0.848 0.000 0.888 171 R HN 0.375 nan 8.270 nan 0.000 0.471 172 N N -0.194 118.348 118.700 -0.263 0.000 2.446 172 N HA -0.031 4.709 4.740 -0.000 0.000 0.179 172 N C -0.470 174.966 175.510 -0.123 0.000 1.054 172 N CA -0.182 52.765 53.050 -0.172 0.000 0.905 172 N CB 0.227 38.626 38.487 -0.147 0.000 0.973 172 N HN -0.065 nan 8.380 nan 0.000 0.448 173 L N 2.432 123.592 121.223 -0.105 0.000 2.584 173 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 173 L C -1.905 174.928 176.870 -0.061 0.000 1.195 173 L CA -1.458 53.342 54.840 -0.066 0.000 0.920 173 L CB -0.345 41.707 42.059 -0.012 0.000 1.173 173 L HN -0.063 nan 8.230 nan 0.000 0.489 174 P HA 0.092 nan 4.420 nan 0.000 0.268 174 P C 0.516 177.805 177.300 -0.018 0.000 1.208 174 P CA 0.031 63.103 63.100 -0.046 0.000 0.777 174 P CB 0.586 32.249 31.700 -0.062 0.000 0.875 175 S N -0.284 115.414 115.700 -0.003 0.000 2.402 175 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 175 S C 0.707 175.329 174.600 0.036 0.000 1.021 175 S CA 0.734 58.946 58.200 0.019 0.000 0.974 175 S CB -0.027 63.188 63.200 0.026 0.000 0.800 175 S HN 0.297 nan 8.310 nan 0.000 0.484 176 V N 1.268 121.207 119.914 0.041 0.000 2.851 176 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 176 V C -0.781 175.351 176.094 0.063 0.000 1.129 176 V CA -0.932 61.414 62.300 0.078 0.000 0.932 176 V CB 2.234 34.133 31.823 0.127 0.000 1.024 176 V HN 0.282 nan 8.190 nan 0.000 0.426 177 S N 4.695 120.446 115.700 0.084 0.000 2.482 177 S HA 0.867 5.337 4.470 -0.000 0.000 0.303 177 S C -0.970 173.724 174.600 0.157 0.000 1.091 177 S CA -0.637 57.605 58.200 0.071 0.000 1.057 177 S CB 1.602 64.826 63.200 0.040 0.000 1.031 177 S HN 0.551 nan 8.310 nan 0.000 0.485 178 I N 2.962 123.614 120.570 0.136 0.000 2.439 178 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 178 I C -0.540 175.684 176.117 0.177 0.000 1.021 178 I CA -0.563 60.844 61.300 0.178 0.000 1.091 178 I CB 1.718 39.785 38.000 0.112 0.000 1.242 178 I HN 0.665 nan 8.210 nan 0.000 0.439 179 N N 5.161 124.008 118.700 0.245 0.000 2.816 179 N HA 0.147 4.887 4.740 -0.000 0.000 0.236 179 N C -1.179 174.461 175.510 0.217 0.000 1.076 179 N CA -0.360 52.827 53.050 0.227 0.000 0.902 179 N CB 1.181 39.824 38.487 0.260 0.000 1.149 179 N HN 0.523 nan 8.380 nan 0.000 0.506 180 D N 1.962 122.447 120.400 0.141 0.000 2.317 180 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 180 D C -1.664 174.670 176.300 0.056 0.000 1.112 180 D CA -2.071 51.988 54.000 0.100 0.000 0.840 180 D CB 1.951 42.791 40.800 0.067 0.000 1.078 180 D HN 0.165 nan 8.370 nan 0.000 0.486 181 P HA -0.043 nan 4.420 nan 0.000 0.222 181 P C 1.556 178.846 177.300 -0.017 0.000 1.153 181 P CA 0.039 63.120 63.100 -0.030 0.000 0.798 181 P CB 0.403 32.037 31.700 -0.110 0.000 0.796 182 L N -1.308 119.913 121.223 -0.002 0.000 2.261 182 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 182 L C 1.858 178.736 176.870 0.012 0.000 1.114 182 L CA 1.590 56.431 54.840 0.003 0.000 0.777 182 L CB -1.437 40.629 42.059 0.012 0.000 0.910 182 L HN -0.038 nan 8.230 nan 0.000 0.440 183 L N -1.776 119.461 121.223 0.023 0.000 2.492 183 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 183 L C 1.848 178.732 176.870 0.023 0.000 1.132 183 L CA 1.136 55.994 54.840 0.030 0.000 0.850 183 L CB -0.445 41.642 42.059 0.048 0.000 0.966 183 L HN 0.276 nan 8.230 nan 0.000 0.454 184 M N -2.209 117.398 119.600 0.013 0.000 2.333 184 M HA 0.146 4.626 4.480 -0.000 0.000 0.257 184 M C 1.641 177.940 176.300 -0.002 0.000 1.078 184 M CA 0.236 55.541 55.300 0.008 0.000 1.005 184 M CB 0.382 32.986 32.600 0.006 0.000 1.444 184 M HN 0.055 nan 8.290 nan 0.000 0.496 185 I N 0.564 121.131 120.570 -0.005 0.000 2.493 185 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 185 I C 2.219 178.333 176.117 -0.005 0.000 1.160 185 I CA 1.123 62.417 61.300 -0.009 0.000 1.445 185 I CB -0.259 37.735 38.000 -0.011 0.000 1.086 185 I HN 0.386 nan 8.210 nan 0.000 0.433 186 G N 0.693 109.493 108.800 -0.000 0.000 2.985 186 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 186 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 186 G C 0.559 175.460 174.900 0.002 0.000 1.165 186 G CA -0.282 44.819 45.100 0.001 0.000 0.776 186 G HN 0.235 nan 8.290 nan 0.000 0.541 187 K N 2.180 122.581 120.400 0.002 0.000 2.416 187 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 187 K C -2.238 174.363 176.600 0.002 0.000 1.037 187 K CA -1.196 55.093 56.287 0.004 0.000 0.995 187 K CB 0.833 33.338 32.500 0.007 0.000 0.938 187 K HN 0.113 nan 8.250 nan 0.000 0.475 188 P HA -0.007 nan 4.420 nan 0.000 0.271 188 P C 0.304 177.605 177.300 0.002 0.000 1.218 188 P CA -0.069 63.032 63.100 0.002 0.000 0.780 188 P CB 1.114 32.815 31.700 0.002 0.000 0.901 189 A N 3.664 126.483 122.820 -0.000 0.000 1.915 189 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 189 A C 2.257 179.840 177.584 -0.001 0.000 1.198 189 A CA 2.905 54.941 52.037 -0.002 0.000 0.647 189 A CB -1.716 17.282 19.000 -0.003 0.000 0.825 189 A HN 0.620 nan 8.150 nan 0.000 0.456 190 A N -1.056 121.764 122.820 -0.001 0.000 1.933 190 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 190 A C 2.164 179.750 177.584 0.003 0.000 1.175 190 A CA 1.593 53.629 52.037 -0.001 0.000 0.628 190 A CB -0.426 18.573 19.000 -0.001 0.000 0.814 190 A HN 0.600 nan 8.150 nan 0.000 0.444 191 L N 0.327 121.554 121.223 0.007 0.000 2.209 191 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 191 L C 2.700 179.579 176.870 0.015 0.000 1.094 191 L CA 2.499 57.347 54.840 0.013 0.000 0.790 191 L CB -1.119 40.948 42.059 0.015 0.000 0.932 191 L HN 0.630 nan 8.230 nan 0.000 0.447 192 T N -2.105 112.455 114.554 0.010 0.000 2.777 192 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 192 T C 1.974 176.678 174.700 0.008 0.000 1.040 192 T CA 1.169 63.275 62.100 0.010 0.000 1.141 192 T CB -0.430 68.441 68.868 0.005 0.000 0.868 192 T HN 0.331 nan 8.240 nan 0.000 0.444 193 A N 1.894 124.715 122.820 0.002 0.000 1.902 193 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 193 A C 2.875 180.455 177.584 -0.007 0.000 1.181 193 A CA 1.990 54.024 52.037 -0.005 0.000 0.623 193 A CB -1.480 17.514 19.000 -0.010 0.000 0.818 193 A HN 0.813 nan 8.150 nan 0.000 0.443 194 A N -0.173 122.646 122.820 -0.002 0.000 1.877 194 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 194 A C 2.466 180.055 177.584 0.009 0.000 1.186 194 A CA 2.716 54.752 52.037 -0.002 0.000 0.620 194 A CB -1.473 17.533 19.000 0.010 0.000 0.822 194 A HN 0.753 nan 8.150 nan 0.000 0.443 195 T N -2.615 111.956 114.554 0.028 0.000 2.821 195 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 195 T C 1.921 176.644 174.700 0.039 0.000 1.046 195 T CA 1.465 63.595 62.100 0.050 0.000 1.139 195 T CB -0.930 67.975 68.868 0.060 0.000 0.871 195 T HN 0.436 nan 8.240 nan 0.000 0.454 196 G N 1.761 110.573 108.800 0.021 0.000 2.446 196 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 196 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 196 G C 1.622 176.517 174.900 -0.007 0.000 1.168 196 G CA 1.021 46.130 45.100 0.015 0.000 0.771 196 G HN 0.327 nan 8.290 nan 0.000 0.551 197 M N 0.762 120.345 119.600 -0.028 0.000 2.229 197 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 197 M C 2.004 178.240 176.300 -0.108 0.000 1.063 197 M CA 1.031 56.295 55.300 -0.060 0.000 1.114 197 M CB -0.909 31.652 32.600 -0.065 0.000 1.387 197 M HN 0.199 nan 8.290 nan 0.000 0.420 198 D N 0.529 120.863 120.400 -0.109 0.000 2.097 198 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 198 D C 1.923 177.993 176.300 -0.383 0.000 0.989 198 D CA 1.873 55.744 54.000 -0.216 0.000 0.827 198 D CB 0.061 40.846 40.800 -0.025 0.000 0.966 198 D HN 0.252 nan 8.370 nan 0.000 0.456 199 A N 0.785 123.554 122.820 -0.086 0.000 1.908 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 199 A C 2.472 180.078 177.584 0.036 0.000 1.181 199 A CA 1.243 53.335 52.037 0.092 0.000 0.627 199 A CB -0.955 18.125 19.000 0.133 0.000 0.818 199 A HN 0.429 nan 8.150 nan 0.000 0.445 200 L N -0.444 120.767 121.223 -0.021 0.000 2.046 200 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 200 L C 2.535 179.388 176.870 -0.029 0.000 1.077 200 L CA 2.344 57.173 54.840 -0.018 0.000 0.747 200 L CB -0.824 41.216 42.059 -0.032 0.000 0.896 200 L HN 0.426 nan 8.230 nan 0.000 0.432 201 T N -1.820 112.679 114.554 -0.091 0.000 2.833 201 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 201 T C 1.524 176.220 174.700 -0.005 0.000 1.054 201 T CA 1.373 63.431 62.100 -0.070 0.000 1.135 201 T CB -0.418 68.364 68.868 -0.142 0.000 0.869 201 T HN 0.553 nan 8.240 nan 0.000 0.466 202 H N 0.713 119.793 119.070 0.016 0.000 2.357 202 H HA 0.131 4.687 4.556 -0.000 0.000 0.301 202 H C 2.570 177.925 175.328 0.045 0.000 1.082 202 H CA 0.879 56.876 56.048 -0.085 0.000 1.342 202 H CB -0.080 29.643 29.762 -0.065 0.000 1.389 202 H HN 0.377 nan 8.280 nan 0.000 0.511 203 A N 0.757 123.678 122.820 0.167 0.000 1.841 203 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 203 A C 2.586 180.218 177.584 0.079 0.000 1.195 203 A CA 1.844 53.946 52.037 0.109 0.000 0.611 203 A CB -1.107 17.921 19.000 0.046 0.000 0.835 203 A HN 0.345 nan 8.150 nan 0.000 0.443 204 V N -1.205 118.732 119.914 0.038 0.000 2.515 204 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 204 V C 1.873 177.992 176.094 0.043 0.000 1.058 204 V CA 2.605 64.914 62.300 0.015 0.000 1.064 204 V CB -0.824 30.981 31.823 -0.029 0.000 0.675 204 V HN 0.610 nan 8.190 nan 0.000 0.461 205 E N 0.899 121.140 120.200 0.068 0.000 2.072 205 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 205 E C 2.421 179.072 176.600 0.085 0.000 0.985 205 E CA 1.278 57.723 56.400 0.076 0.000 0.801 205 E CB -0.360 29.397 29.700 0.095 0.000 0.750 205 E HN 0.743 nan 8.360 nan 0.000 0.452 206 A N 0.706 123.605 122.820 0.131 0.000 1.972 206 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 206 A C 1.976 179.633 177.584 0.122 0.000 1.169 206 A CA 1.169 53.295 52.037 0.149 0.000 0.635 206 A CB -0.603 18.522 19.000 0.208 0.000 0.810 206 A HN 0.351 nan 8.150 nan 0.000 0.446 207 Y N 0.971 121.251 120.300 -0.033 0.000 2.263 207 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 207 Y C 1.794 177.628 175.900 -0.109 0.000 1.130 207 Y CA 1.371 59.422 58.100 -0.082 0.000 1.179 207 Y CB -0.083 38.305 38.460 -0.120 0.000 0.998 207 Y HN 0.431 nan 8.280 nan 0.000 0.532 208 I N -2.262 118.212 120.570 -0.161 0.000 3.956 208 I HA 0.240 4.410 4.170 -0.000 0.000 0.333 208 I C 0.977 177.016 176.117 -0.129 0.000 1.302 208 I CA -0.062 61.096 61.300 -0.236 0.000 1.122 208 I CB -0.268 37.607 38.000 -0.210 0.000 1.013 208 I HN 0.015 nan 8.210 nan 0.000 0.405 209 S N 1.719 117.372 115.700 -0.079 0.000 2.573 209 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 209 S C 1.214 175.776 174.600 -0.065 0.000 1.346 209 S CA -0.197 57.976 58.200 -0.044 0.000 1.034 209 S CB 0.796 64.001 63.200 0.008 0.000 0.879 209 S HN 0.408 nan 8.310 nan 0.000 0.528 210 K N 1.521 121.880 120.400 -0.068 0.000 2.280 210 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 210 K C 0.235 176.833 176.600 -0.002 0.000 1.047 210 K CA 1.228 57.473 56.287 -0.069 0.000 0.942 210 K CB -0.100 32.318 32.500 -0.136 0.000 0.739 210 K HN 0.588 nan 8.250 nan 0.000 0.457 211 D N 0.288 120.704 120.400 0.027 0.000 2.368 211 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 211 D C 0.024 176.349 176.300 0.041 0.000 1.112 211 D CA 0.041 54.124 54.000 0.138 0.000 0.834 211 D CB 0.312 41.196 40.800 0.139 0.000 0.953 211 D HN 0.098 nan 8.370 nan 0.000 0.505 212 A N 1.740 124.525 122.820 -0.058 0.000 2.445 212 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 212 A C 0.671 178.056 177.584 -0.332 0.000 1.075 212 A CA -0.230 51.711 52.037 -0.161 0.000 0.777 212 A CB 0.356 19.259 19.000 -0.162 0.000 1.013 212 A HN 0.317 nan 8.150 nan 0.000 0.493 213 N N 1.006 119.461 118.700 -0.409 0.000 2.732 213 N HA 0.371 5.111 4.740 -0.000 0.000 0.259 213 N C -2.901 172.455 175.510 -0.255 0.000 1.402 213 N CA -1.711 51.048 53.050 -0.485 0.000 0.829 213 N CB 1.343 39.217 38.487 -1.022 0.000 1.495 213 N HN 0.093 nan 8.380 nan 0.000 0.511 214 P HA -0.089 nan 4.420 nan 0.000 0.218 214 P C 1.550 178.782 177.300 -0.113 0.000 1.148 214 P CA 0.757 63.791 63.100 -0.109 0.000 0.822 214 P CB 0.282 31.929 31.700 -0.088 0.000 0.784 215 V N -0.947 118.863 119.914 -0.172 0.000 2.307 215 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 215 V C 2.466 178.473 176.094 -0.144 0.000 1.045 215 V CA 2.431 64.601 62.300 -0.217 0.000 1.024 215 V CB -1.726 29.887 31.823 -0.351 0.000 0.651 215 V HN 0.169 nan 8.190 nan 0.000 0.449 216 T N -0.478 114.029 114.554 -0.080 0.000 2.708 216 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 216 T C 1.700 176.437 174.700 0.061 0.000 1.037 216 T CA 1.733 63.863 62.100 0.051 0.000 1.146 216 T CB -0.405 68.469 68.868 0.011 0.000 0.865 216 T HN 0.477 nan 8.240 nan 0.000 0.435 217 D N 1.126 121.552 120.400 0.044 0.000 2.133 217 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 217 D C 2.272 178.613 176.300 0.068 0.000 0.997 217 D CA 1.267 55.359 54.000 0.154 0.000 0.840 217 D CB -0.513 40.389 40.800 0.171 0.000 0.947 217 D HN 0.430 nan 8.370 nan 0.000 0.452 218 A N 0.949 123.775 122.820 0.011 0.000 1.917 218 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 218 A C 2.319 179.894 177.584 -0.015 0.000 1.182 218 A CA 2.637 54.662 52.037 -0.020 0.000 0.633 218 A CB -0.695 18.278 19.000 -0.044 0.000 0.819 218 A HN 0.277 nan 8.150 nan 0.000 0.448 219 A N -0.553 122.280 122.820 0.021 0.000 1.872 219 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 219 A C 2.523 180.116 177.584 0.015 0.000 1.187 219 A CA 1.830 53.888 52.037 0.034 0.000 0.614 219 A CB -1.028 18.025 19.000 0.089 0.000 0.826 219 A HN 1.036 nan 8.150 nan 0.000 0.442 220 A N -0.304 122.532 122.820 0.026 0.000 1.858 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 220 A C 2.273 179.770 177.584 -0.144 0.000 1.190 220 A CA 1.917 53.950 52.037 -0.006 0.000 0.617 220 A CB -0.620 18.426 19.000 0.077 0.000 0.827 220 A HN 0.510 nan 8.150 nan 0.000 0.443 221 M N -1.387 118.070 119.600 -0.240 0.000 2.082 221 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 221 M C 2.489 178.676 176.300 -0.188 0.000 1.069 221 M CA 2.234 57.336 55.300 -0.329 0.000 1.102 221 M CB -0.333 32.093 32.600 -0.290 0.000 1.336 221 M HN 0.568 nan 8.290 nan 0.000 0.404 222 Q N 0.366 120.096 119.800 -0.117 0.000 2.084 222 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 222 Q C 1.936 177.898 176.000 -0.063 0.000 0.978 222 Q CA 2.247 58.000 55.803 -0.084 0.000 0.844 222 Q CB -0.321 28.380 28.738 -0.061 0.000 0.898 222 Q HN 0.482 nan 8.270 nan 0.000 0.426 223 A N 0.234 123.028 122.820 -0.043 0.000 1.883 223 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 223 A C 2.131 179.697 177.584 -0.031 0.000 1.186 223 A CA 1.675 53.706 52.037 -0.010 0.000 0.624 223 A CB -0.860 18.156 19.000 0.028 0.000 0.822 223 A HN 0.484 nan 8.150 nan 0.000 0.444 224 I N -0.911 119.616 120.570 -0.071 0.000 2.208 224 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 224 I C 2.689 178.758 176.117 -0.080 0.000 1.097 224 I CA 1.902 63.151 61.300 -0.087 0.000 1.363 224 I CB -0.267 37.642 38.000 -0.152 0.000 1.051 224 I HN 0.389 nan 8.210 nan 0.000 0.413 225 R N 1.124 121.568 120.500 -0.095 0.000 2.073 225 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 225 R C 2.303 178.558 176.300 -0.076 0.000 1.134 225 R CA 1.469 57.517 56.100 -0.088 0.000 0.952 225 R CB -0.229 30.011 30.300 -0.099 0.000 0.850 225 R HN 0.290 nan 8.270 nan 0.000 0.433 226 L N 0.227 121.411 121.223 -0.065 0.000 2.093 226 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 226 L C 2.361 179.222 176.870 -0.014 0.000 1.085 226 L CA 1.106 55.915 54.840 -0.052 0.000 0.755 226 L CB -0.255 41.800 42.059 -0.006 0.000 0.904 226 L HN 0.266 nan 8.230 nan 0.000 0.435 227 I N -0.294 120.270 120.570 -0.010 0.000 2.202 227 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 227 I C 2.772 178.883 176.117 -0.010 0.000 1.091 227 I CA 1.086 62.386 61.300 -0.000 0.000 1.368 227 I CB -0.427 37.573 38.000 -0.001 0.000 1.058 227 I HN 0.164 nan 8.210 nan 0.000 0.410 228 A N 0.705 123.510 122.820 -0.025 0.000 1.978 228 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 228 A C 2.325 179.896 177.584 -0.020 0.000 1.170 228 A CA 1.643 53.665 52.037 -0.026 0.000 0.636 228 A CB -0.516 18.463 19.000 -0.035 0.000 0.810 228 A HN 0.364 nan 8.150 nan 0.000 0.448 229 R N -1.262 119.223 120.500 -0.024 0.000 2.280 229 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 229 R C 0.903 177.210 176.300 0.010 0.000 0.935 229 R CA 0.697 56.786 56.100 -0.019 0.000 1.033 229 R CB 0.122 30.392 30.300 -0.050 0.000 0.964 229 R HN 0.522 nan 8.270 nan 0.000 0.489 230 N N -0.683 118.031 118.700 0.024 0.000 2.325 230 N HA -0.021 4.719 4.740 -0.000 0.000 0.220 230 N C 1.203 176.733 175.510 0.035 0.000 1.176 230 N CA 0.036 53.120 53.050 0.057 0.000 0.861 230 N CB 0.413 38.972 38.487 0.119 0.000 1.230 230 N HN -0.004 nan 8.380 nan 0.000 0.479 231 L N 2.761 123.995 121.223 0.019 0.000 1.970 231 L HA -0.044 4.295 4.340 -0.000 0.000 0.212 231 L C 2.345 179.218 176.870 0.005 0.000 1.071 231 L CA 1.763 56.609 54.840 0.010 0.000 0.751 231 L CB -0.693 41.368 42.059 0.002 0.000 0.889 231 L HN -0.018 nan 8.230 nan 0.000 0.432 232 R N -1.001 119.501 120.500 0.002 0.000 2.133 232 R HA -0.292 4.048 4.340 -0.000 0.000 0.245 232 R C 2.234 178.536 176.300 0.003 0.000 1.137 232 R CA 2.365 58.465 56.100 -0.000 0.000 0.947 232 R CB -0.385 29.914 30.300 -0.002 0.000 0.865 232 R HN 0.497 nan 8.270 nan 0.000 0.437 233 Q N -0.672 119.134 119.800 0.010 0.000 2.084 233 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 233 Q C 2.034 178.039 176.000 0.007 0.000 0.978 233 Q CA 1.877 57.687 55.803 0.012 0.000 0.844 233 Q CB -0.153 28.599 28.738 0.024 0.000 0.898 233 Q HN 0.418 nan 8.270 nan 0.000 0.426 234 A N 0.184 123.009 122.820 0.007 0.000 1.930 234 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 234 A C 2.216 179.799 177.584 -0.002 0.000 1.175 234 A CA 1.482 53.519 52.037 0.000 0.000 0.627 234 A CB -0.787 18.214 19.000 0.001 0.000 0.815 234 A HN 0.345 nan 8.150 nan 0.000 0.443 235 V N -2.898 117.015 119.914 -0.001 0.000 2.719 235 V HA 0.169 4.288 4.120 -0.000 0.000 0.252 235 V C 2.295 178.387 176.094 -0.003 0.000 1.065 235 V CA 1.614 63.912 62.300 -0.003 0.000 1.086 235 V CB -0.759 31.061 31.823 -0.004 0.000 0.700 235 V HN 0.457 nan 8.190 nan 0.000 0.467 236 A N 0.328 123.146 122.820 -0.002 0.000 1.897 236 A HA 0.298 4.618 4.320 -0.000 0.000 0.215 236 A C 1.165 178.748 177.584 -0.002 0.000 1.181 236 A CA 1.661 53.696 52.037 -0.002 0.000 0.620 236 A CB -0.246 18.754 19.000 -0.001 0.000 0.821 236 A HN 0.693 nan 8.150 nan 0.000 0.443 237 L N -1.434 119.788 121.223 -0.003 0.000 2.504 237 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 237 L C 0.933 177.799 176.870 -0.007 0.000 0.975 237 L CA 0.312 55.150 54.840 -0.004 0.000 0.864 237 L CB 1.211 43.268 42.059 -0.003 0.000 1.212 237 L HN 0.119 nan 8.230 nan 0.000 0.416 238 G N 1.262 110.058 108.800 -0.007 0.000 2.443 238 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 238 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 238 G C 1.108 176.000 174.900 -0.014 0.000 1.131 238 G CA 0.932 46.026 45.100 -0.009 0.000 0.775 238 G HN 0.727 nan 8.290 nan 0.000 0.547 239 S N 0.172 115.865 115.700 -0.012 0.000 2.527 239 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 239 S C 1.146 175.734 174.600 -0.020 0.000 0.985 239 S CA -0.151 58.040 58.200 -0.015 0.000 0.921 239 S CB -0.175 63.019 63.200 -0.010 0.000 0.772 239 S HN 0.211 nan 8.310 nan 0.000 0.529 240 N N 2.386 121.074 118.700 -0.019 0.000 2.396 240 N HA 0.066 4.806 4.740 -0.000 0.000 0.287 240 N C 0.705 176.187 175.510 -0.046 0.000 1.316 240 N CA -0.030 53.006 53.050 -0.024 0.000 0.972 240 N CB -0.184 38.294 38.487 -0.014 0.000 1.341 240 N HN 0.422 nan 8.380 nan 0.000 0.487 241 L N 2.868 124.058 121.223 -0.055 0.000 1.994 241 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 241 L C 2.247 179.025 176.870 -0.152 0.000 1.071 241 L CA 1.442 56.230 54.840 -0.087 0.000 0.745 241 L CB -0.199 41.818 42.059 -0.069 0.000 0.892 241 L HN 0.685 nan 8.230 nan 0.000 0.431 242 Q N -0.456 119.256 119.800 -0.146 0.000 2.062 242 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 242 Q C 2.117 177.948 176.000 -0.283 0.000 0.996 242 Q CA 2.404 58.059 55.803 -0.247 0.000 0.859 242 Q CB -0.195 28.494 28.738 -0.083 0.000 0.920 242 Q HN 0.640 nan 8.270 nan 0.000 0.415 243 A N 0.411 123.182 122.820 -0.082 0.000 1.908 243 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 243 A C 2.066 179.609 177.584 -0.069 0.000 1.181 243 A CA 1.754 53.787 52.037 -0.006 0.000 0.627 243 A CB -0.504 18.504 19.000 0.013 0.000 0.818 243 A HN 0.276 nan 8.150 nan 0.000 0.445 244 R N -0.123 120.306 120.500 -0.118 0.000 2.075 244 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 244 R C 2.083 178.239 176.300 -0.240 0.000 1.126 244 R CA 1.553 57.576 56.100 -0.130 0.000 0.963 244 R CB -0.451 29.789 30.300 -0.099 0.000 0.858 244 R HN 0.726 nan 8.270 nan 0.000 0.435 245 E N -1.083 118.889 120.200 -0.379 0.000 2.049 245 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 245 E C 1.630 177.714 176.600 -0.859 0.000 1.007 245 E CA 1.645 57.642 56.400 -0.670 0.000 0.809 245 E CB -0.197 29.052 29.700 -0.752 0.000 0.749 245 E HN 0.366 nan 8.360 nan 0.000 0.450 246 Y N -0.535 119.556 120.300 -0.349 0.000 2.373 246 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 246 Y C 2.196 178.008 175.900 -0.148 0.000 1.129 246 Y CA 0.571 58.549 58.100 -0.204 0.000 1.226 246 Y CB -0.209 38.229 38.460 -0.037 0.000 1.000 246 Y HN 0.073 nan 8.280 nan 0.000 0.549 247 M N -0.491 119.105 119.600 -0.007 0.000 2.175 247 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 247 M C 2.431 178.713 176.300 -0.029 0.000 1.063 247 M CA 1.411 56.710 55.300 -0.002 0.000 1.119 247 M CB -1.424 31.172 32.600 -0.007 0.000 1.377 247 M HN 0.277 nan 8.290 nan 0.000 0.415 248 A N -0.391 122.349 122.820 -0.135 0.000 1.883 248 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 248 A C 1.902 179.474 177.584 -0.020 0.000 1.186 248 A CA 1.540 53.512 52.037 -0.109 0.000 0.624 248 A CB -0.985 17.897 19.000 -0.197 0.000 0.822 248 A HN 0.435 nan 8.150 nan 0.000 0.444 249 Y N -0.203 120.076 120.300 -0.036 0.000 2.242 249 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 249 Y C 2.935 178.789 175.900 -0.077 0.000 1.137 249 Y CA 0.065 58.082 58.100 -0.137 0.000 1.181 249 Y CB -1.322 37.074 38.460 -0.106 0.000 0.989 249 Y HN 0.320 nan 8.280 nan 0.000 0.527 250 A N -0.600 122.300 122.820 0.134 0.000 1.865 250 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 250 A C 2.614 180.252 177.584 0.090 0.000 1.191 250 A CA 2.151 54.240 52.037 0.087 0.000 0.623 250 A CB -1.288 17.754 19.000 0.071 0.000 0.826 250 A HN 0.381 nan 8.150 nan 0.000 0.444 251 S N -0.745 115.012 115.700 0.096 0.000 2.365 251 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 251 S C 1.972 176.645 174.600 0.122 0.000 1.039 251 S CA 1.741 60.020 58.200 0.131 0.000 1.033 251 S CB -0.533 62.739 63.200 0.121 0.000 0.887 251 S HN 0.556 nan 8.310 nan 0.000 0.447 252 L N 1.256 122.527 121.223 0.079 0.000 2.017 252 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 252 L C 2.182 179.068 176.870 0.026 0.000 1.073 252 L CA 1.752 56.617 54.840 0.042 0.000 0.745 252 L CB -0.541 41.515 42.059 -0.006 0.000 0.894 252 L HN 0.384 nan 8.230 nan 0.000 0.432 253 L N -0.572 120.665 121.223 0.023 0.000 2.056 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 253 L C 2.696 179.607 176.870 0.068 0.000 1.078 253 L CA 1.160 56.015 54.840 0.026 0.000 0.749 253 L CB -0.847 41.218 42.059 0.011 0.000 0.901 253 L HN 0.389 nan 8.230 nan 0.000 0.433 254 A N 0.126 123.014 122.820 0.112 0.000 1.972 254 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 254 A C 2.377 180.110 177.584 0.248 0.000 1.169 254 A CA 1.707 53.861 52.037 0.196 0.000 0.635 254 A CB -1.194 17.960 19.000 0.256 0.000 0.810 254 A HN 0.455 nan 8.150 nan 0.000 0.446 255 G N -0.557 108.327 108.800 0.140 0.000 2.433 255 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 255 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 255 G C 1.610 176.383 174.900 -0.212 0.000 1.186 255 G CA 1.172 46.241 45.100 -0.052 0.000 0.779 255 G HN 0.457 nan 8.290 nan 0.000 0.543 256 M N 0.859 120.394 119.600 -0.107 0.000 2.267 256 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 256 M C 2.868 179.109 176.300 -0.098 0.000 1.063 256 M CA 1.247 56.462 55.300 -0.141 0.000 1.090 256 M CB -0.117 32.476 32.600 -0.013 0.000 1.392 256 M HN 0.352 nan 8.290 nan 0.000 0.422 257 A N 0.445 123.273 122.820 0.015 0.000 1.832 257 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 257 A C 1.897 179.523 177.584 0.071 0.000 1.204 257 A CA 1.403 53.493 52.037 0.088 0.000 0.606 257 A CB -0.997 18.087 19.000 0.139 0.000 0.849 257 A HN 0.626 nan 8.150 nan 0.000 0.445 258 F N 0.631 120.578 119.950 -0.005 0.000 2.456 258 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 258 F C 1.643 177.440 175.800 -0.006 0.000 1.104 258 F CA 1.135 59.130 58.000 -0.010 0.000 1.435 258 F CB -0.495 38.484 39.000 -0.035 0.000 1.078 258 F HN 0.294 nan 8.300 nan 0.000 0.546 259 N N 1.017 119.260 118.700 -0.763 0.000 2.272 259 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 259 N C 0.588 175.964 175.510 -0.223 0.000 1.014 259 N CA 1.705 54.416 53.050 -0.564 0.000 0.870 259 N CB -0.226 37.941 38.487 -0.533 0.000 0.975 259 N HN 0.565 nan 8.380 nan 0.000 0.433 260 N N -1.180 117.426 118.700 -0.157 0.000 2.210 260 N HA 0.191 4.931 4.740 -0.000 0.000 0.203 260 N C 0.783 176.329 175.510 0.060 0.000 1.175 260 N CA 0.040 53.060 53.050 -0.050 0.000 0.894 260 N CB 0.716 39.142 38.487 -0.103 0.000 1.041 260 N HN 0.097 nan 8.380 nan 0.000 0.506 261 A N 0.384 123.248 122.820 0.074 0.000 2.288 261 A HA 0.234 4.553 4.320 -0.000 0.000 0.216 261 A C 0.153 177.815 177.584 0.130 0.000 1.199 261 A CA -0.148 51.945 52.037 0.094 0.000 0.891 261 A CB 0.107 19.156 19.000 0.083 0.000 0.923 261 A HN 0.168 nan 8.150 nan 0.000 0.500 262 N N -1.653 117.157 118.700 0.183 0.000 6.799 262 N HA -0.174 4.566 4.740 -0.000 0.000 0.418 262 N C -0.278 175.360 175.510 0.214 0.000 0.942 262 N CA 1.389 54.583 53.050 0.240 0.000 1.476 262 N CB -0.759 37.843 38.487 0.191 0.000 0.802 262 N HN 0.285 nan 8.380 nan 0.000 0.350 263 L N -0.979 120.343 121.223 0.166 0.000 2.818 263 L HA 0.846 5.186 4.340 -0.000 0.000 0.230 263 L C 1.568 178.509 176.870 0.119 0.000 2.013 263 L CA 0.080 54.979 54.840 0.099 0.000 2.420 263 L CB 0.469 42.505 42.059 -0.039 0.000 2.612 263 L HN 0.866 nan 8.230 nan 0.000 0.595 264 G N -2.514 106.376 108.800 0.151 0.000 2.694 264 G HA2 0.176 4.136 3.960 -0.000 0.000 0.246 264 G HA3 0.176 4.136 3.960 -0.000 0.000 0.246 264 G C -0.609 174.474 174.900 0.306 0.000 1.205 264 G CA -0.255 44.957 45.100 0.187 0.000 0.891 264 G HN 0.175 nan 8.290 nan 0.000 0.515 265 Y N 0.488 120.835 120.300 0.077 0.000 2.352 265 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 265 Y C 3.108 178.977 175.900 -0.051 0.000 1.136 265 Y CA 0.962 59.073 58.100 0.019 0.000 1.227 265 Y CB -0.838 37.627 38.460 0.008 0.000 0.991 265 Y HN 0.091 nan 8.280 nan 0.000 0.545 266 V N -0.605 119.380 119.914 0.119 0.000 2.233 266 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 266 V C 2.028 178.025 176.094 -0.162 0.000 1.050 266 V CA 2.441 64.713 62.300 -0.047 0.000 1.010 266 V CB -0.895 30.896 31.823 -0.053 0.000 0.637 266 V HN 0.310 nan 8.190 nan 0.000 0.444 267 H N -0.079 118.909 119.070 -0.137 0.000 2.457 267 H HA 0.088 4.644 4.556 -0.000 0.000 0.294 267 H C 2.225 177.375 175.328 -0.296 0.000 1.064 267 H CA 1.349 57.217 56.048 -0.300 0.000 1.330 267 H CB -0.317 29.328 29.762 -0.196 0.000 1.395 267 H HN 0.439 nan 8.280 nan 0.000 0.541 268 A N 0.283 123.136 122.820 0.054 0.000 1.902 268 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 268 A C 2.210 179.798 177.584 0.008 0.000 1.181 268 A CA 1.703 53.790 52.037 0.082 0.000 0.623 268 A CB -0.428 18.616 19.000 0.073 0.000 0.818 268 A HN 0.327 nan 8.150 nan 0.000 0.443 269 M N -0.871 118.682 119.600 -0.078 0.000 2.193 269 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 269 M C 2.502 178.829 176.300 0.045 0.000 1.071 269 M CA 1.119 56.392 55.300 -0.045 0.000 1.140 269 M CB -0.264 32.138 32.600 -0.330 0.000 1.369 269 M HN 0.420 nan 8.290 nan 0.000 0.423 270 A N -0.197 122.546 122.820 -0.128 0.000 1.940 270 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 270 A C 1.655 179.212 177.584 -0.045 0.000 1.176 270 A CA 1.714 53.645 52.037 -0.177 0.000 0.631 270 A CB -1.314 17.384 19.000 -0.503 0.000 0.814 270 A HN 0.580 nan 8.150 nan 0.000 0.446 271 H N -0.847 118.261 119.070 0.064 0.000 2.456 271 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 271 H C 2.137 177.518 175.328 0.088 0.000 1.079 271 H CA 1.124 57.242 56.048 0.117 0.000 1.322 271 H CB 0.193 30.036 29.762 0.135 0.000 1.388 271 H HN 0.450 nan 8.280 nan 0.000 0.538 272 Q N 0.469 120.382 119.800 0.190 0.000 2.187 272 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 272 Q C 2.409 178.463 176.000 0.091 0.000 0.957 272 Q CA 0.580 56.451 55.803 0.114 0.000 0.857 272 Q CB -0.165 28.630 28.738 0.096 0.000 0.929 272 Q HN 0.519 nan 8.270 nan 0.000 0.453 273 L N -0.008 121.311 121.223 0.161 0.000 2.131 273 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 273 L C 2.099 179.079 176.870 0.183 0.000 1.092 273 L CA 1.209 56.176 54.840 0.213 0.000 0.759 273 L CB -0.524 41.686 42.059 0.252 0.000 0.903 273 L HN 0.281 nan 8.230 nan 0.000 0.435 274 G N -1.090 107.801 108.800 0.151 0.000 2.494 274 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 274 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 274 G C 1.506 176.462 174.900 0.093 0.000 1.140 274 G CA 0.525 45.712 45.100 0.145 0.000 0.801 274 G HN 0.461 nan 8.290 nan 0.000 0.536 275 G N 0.091 108.932 108.800 0.069 0.000 2.650 275 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 275 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 275 G C 1.467 176.344 174.900 -0.038 0.000 1.136 275 G CA 0.283 45.403 45.100 0.033 0.000 0.789 275 G HN 0.416 nan 8.290 nan 0.000 0.536 276 L N -2.043 119.084 121.223 -0.160 0.000 2.624 276 L HA 0.287 4.627 4.340 -0.000 0.000 0.222 276 L C 1.259 177.870 176.870 -0.431 0.000 1.046 276 L CA 0.255 54.860 54.840 -0.392 0.000 0.872 276 L CB 0.536 42.176 42.059 -0.699 0.000 1.190 276 L HN 0.172 nan 8.230 nan 0.000 0.487 277 Y N -0.448 119.885 120.300 0.054 0.000 2.531 277 Y HA 0.113 4.663 4.550 -0.000 0.000 0.249 277 Y C 0.264 176.192 175.900 0.047 0.000 1.168 277 Y CA -1.102 57.025 58.100 0.045 0.000 1.226 277 Y CB -0.557 37.931 38.460 0.047 0.000 1.177 277 Y HN 0.297 nan 8.280 nan 0.000 0.527 278 D N -1.020 119.462 120.400 0.138 0.000 2.713 278 D HA -0.324 4.316 4.640 -0.000 0.000 0.231 278 D C 0.044 176.423 176.300 0.132 0.000 1.173 278 D CA 0.617 54.687 54.000 0.116 0.000 0.628 278 D CB -1.463 39.387 40.800 0.083 0.000 1.033 278 D HN 0.438 nan 8.370 nan 0.000 0.419 279 M N -0.273 119.427 119.600 0.166 0.000 2.219 279 M HA 0.234 4.714 4.480 -0.000 0.000 0.353 279 M C -1.904 174.463 176.300 0.111 0.000 1.304 279 M CA -1.448 53.935 55.300 0.138 0.000 1.115 279 M CB 0.625 33.323 32.600 0.163 0.000 1.664 279 M HN -0.153 nan 8.290 nan 0.000 0.459 280 P HA -0.089 nan 4.420 nan 0.000 0.258 280 P C -0.210 177.145 177.300 0.093 0.000 1.172 280 P CA 0.597 63.750 63.100 0.089 0.000 0.762 280 P CB 0.249 31.983 31.700 0.058 0.000 0.764 281 H N 3.710 122.803 119.070 0.039 0.000 2.357 281 H HA -0.204 4.352 4.556 -0.000 0.000 0.296 281 H C 2.091 177.393 175.328 -0.043 0.000 1.108 281 H CA 2.637 58.697 56.048 0.019 0.000 1.273 281 H CB -0.467 29.335 29.762 0.067 0.000 1.367 281 H HN 0.547 nan 8.280 nan 0.000 0.498 282 G N -0.228 108.606 108.800 0.056 0.000 2.421 282 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 282 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 282 G C 1.859 176.704 174.900 -0.092 0.000 1.171 282 G CA 1.642 46.727 45.100 -0.026 0.000 0.775 282 G HN 0.546 nan 8.290 nan 0.000 0.543 283 V N -0.977 118.905 119.914 -0.052 0.000 2.719 283 V HA 0.283 4.403 4.120 -0.000 0.000 0.252 283 V C 2.842 178.892 176.094 -0.072 0.000 1.065 283 V CA 1.651 63.920 62.300 -0.051 0.000 1.086 283 V CB -0.592 31.219 31.823 -0.019 0.000 0.700 283 V HN 0.402 nan 8.190 nan 0.000 0.467 284 A N 1.270 124.032 122.820 -0.097 0.000 1.883 284 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 284 A C 2.033 179.499 177.584 -0.198 0.000 1.186 284 A CA 2.487 54.457 52.037 -0.111 0.000 0.624 284 A CB -1.177 17.747 19.000 -0.127 0.000 0.822 284 A HN 0.710 nan 8.150 nan 0.000 0.444 285 N N -0.170 118.322 118.700 -0.347 0.000 2.084 285 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 285 N C 2.003 177.387 175.510 -0.210 0.000 1.030 285 N CA 1.156 53.977 53.050 -0.381 0.000 0.849 285 N CB -0.271 37.890 38.487 -0.543 0.000 1.012 285 N HN 0.488 nan 8.380 nan 0.000 0.423 286 A N 0.588 123.313 122.820 -0.159 0.000 1.865 286 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 286 A C 2.304 179.846 177.584 -0.071 0.000 1.191 286 A CA 1.424 53.399 52.037 -0.102 0.000 0.623 286 A CB -1.026 17.925 19.000 -0.080 0.000 0.826 286 A HN 0.228 nan 8.150 nan 0.000 0.444 287 V N -0.964 118.922 119.914 -0.046 0.000 2.809 287 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 287 V C 2.137 178.275 176.094 0.073 0.000 1.080 287 V CA 1.716 64.020 62.300 0.007 0.000 1.102 287 V CB -0.306 31.529 31.823 0.019 0.000 0.705 287 V HN 0.421 nan 8.190 nan 0.000 0.475 288 L N -0.976 120.255 121.223 0.014 0.000 2.168 288 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 288 L C 2.124 178.999 176.870 0.007 0.000 1.078 288 L CA 1.456 56.308 54.840 0.020 0.000 0.780 288 L CB -0.878 41.129 42.059 -0.086 0.000 0.939 288 L HN 0.248 nan 8.230 nan 0.000 0.451 289 L N 0.358 121.552 121.223 -0.049 0.000 1.997 289 L HA -0.292 4.048 4.340 -0.000 0.000 0.227 289 L C -0.366 176.484 176.870 -0.034 0.000 1.087 289 L CA 2.295 57.110 54.840 -0.043 0.000 0.797 289 L CB -1.312 40.712 42.059 -0.059 0.000 0.902 289 L HN 0.233 nan 8.230 nan 0.000 0.441 290 P HA -0.108 nan 4.420 nan 0.000 0.219 290 P C 0.891 178.074 177.300 -0.194 0.000 1.150 290 P CA 1.507 64.499 63.100 -0.178 0.000 0.814 290 P CB -0.110 31.403 31.700 -0.312 0.000 0.787 291 H N -1.522 117.541 119.070 -0.013 0.000 2.395 291 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 291 H C 1.808 177.134 175.328 -0.003 0.000 1.070 291 H CA 0.776 56.812 56.048 -0.019 0.000 1.356 291 H CB -0.657 29.077 29.762 -0.048 0.000 1.401 291 H HN -0.118 nan 8.280 nan 0.000 0.524 292 V N 0.758 120.733 119.914 0.102 0.000 2.323 292 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 292 V C 2.603 178.795 176.094 0.163 0.000 1.041 292 V CA 1.466 63.839 62.300 0.120 0.000 1.025 292 V CB -0.896 30.976 31.823 0.082 0.000 0.656 292 V HN 0.559 nan 8.190 nan 0.000 0.451 293 A N 0.520 123.417 122.820 0.129 0.000 1.917 293 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 293 A C 2.391 179.910 177.584 -0.108 0.000 1.182 293 A CA 2.424 54.568 52.037 0.179 0.000 0.633 293 A CB -0.619 18.541 19.000 0.266 0.000 0.819 293 A HN 0.545 nan 8.150 nan 0.000 0.448 294 R N -2.028 118.425 120.500 -0.078 0.000 2.081 294 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 294 R C 2.097 178.341 176.300 -0.094 0.000 1.131 294 R CA 1.949 57.968 56.100 -0.136 0.000 0.960 294 R CB -0.580 29.696 30.300 -0.040 0.000 0.856 294 R HN 0.590 nan 8.270 nan 0.000 0.436 295 Y N 1.320 121.561 120.300 -0.098 0.000 2.224 295 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 295 Y C 1.407 177.248 175.900 -0.099 0.000 1.146 295 Y CA 1.868 59.927 58.100 -0.068 0.000 1.182 295 Y CB -0.152 38.301 38.460 -0.011 0.000 0.983 295 Y HN 0.170 nan 8.280 nan 0.000 0.524 296 N N 0.522 119.152 118.700 -0.116 0.000 2.494 296 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 296 N C 1.874 177.241 175.510 -0.238 0.000 1.076 296 N CA 0.751 53.702 53.050 -0.164 0.000 0.908 296 N CB -0.399 38.144 38.487 0.093 0.000 0.967 296 N HN 0.494 nan 8.380 nan 0.000 0.449 297 L N 1.243 122.158 121.223 -0.513 0.000 2.043 297 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 297 L C 1.850 178.539 176.870 -0.302 0.000 1.075 297 L CA 1.288 55.684 54.840 -0.740 0.000 0.752 297 L CB -0.271 41.369 42.059 -0.698 0.000 0.891 297 L HN 0.175 nan 8.230 nan 0.000 0.432 298 I N -3.014 117.412 120.570 -0.241 0.000 2.916 298 I HA -0.094 4.076 4.170 -0.000 0.000 0.267 298 I C 2.290 178.340 176.117 -0.112 0.000 1.263 298 I CA 1.173 62.379 61.300 -0.157 0.000 1.471 298 I CB -0.677 37.225 38.000 -0.162 0.000 1.089 298 I HN 0.144 nan 8.210 nan 0.000 0.468 299 A N 1.075 123.833 122.820 -0.105 0.000 1.970 299 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 299 A C 1.230 178.807 177.584 -0.012 0.000 1.170 299 A CA 1.183 53.182 52.037 -0.064 0.000 0.645 299 A CB -0.270 18.687 19.000 -0.071 0.000 0.816 299 A HN 0.546 nan 8.150 nan 0.000 0.447 300 N N -1.778 116.955 118.700 0.055 0.000 2.805 300 N HA 0.208 4.948 4.740 -0.000 0.000 0.216 300 N C -2.727 172.895 175.510 0.187 0.000 1.447 300 N CA -1.049 52.050 53.050 0.083 0.000 0.785 300 N CB 0.777 39.288 38.487 0.039 0.000 1.458 300 N HN -0.149 nan 8.380 nan 0.000 0.547 301 P HA -0.106 nan 4.420 nan 0.000 0.216 301 P C 0.810 178.194 177.300 0.141 0.000 1.150 301 P CA 1.311 64.477 63.100 0.109 0.000 0.843 301 P CB 0.617 32.333 31.700 0.026 0.000 0.787 302 E N -0.109 120.141 120.200 0.083 0.000 2.058 302 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 302 E C 1.867 178.515 176.600 0.080 0.000 0.997 302 E CA 1.345 57.782 56.400 0.061 0.000 0.801 302 E CB -0.639 29.074 29.700 0.022 0.000 0.746 302 E HN 0.266 nan 8.360 nan 0.000 0.450 303 K N -0.675 119.755 120.400 0.050 0.000 2.288 303 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 303 K C 1.682 178.317 176.600 0.058 0.000 1.048 303 K CA 0.606 56.905 56.287 0.020 0.000 0.956 303 K CB -0.074 32.246 32.500 -0.301 0.000 0.746 303 K HN 0.118 nan 8.250 nan 0.000 0.461 304 F N 0.737 120.727 119.950 0.066 0.000 2.293 304 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 304 F C 2.371 178.198 175.800 0.045 0.000 1.089 304 F CA 0.778 58.813 58.000 0.059 0.000 1.377 304 F CB -0.222 38.789 39.000 0.019 0.000 1.051 304 F HN -0.005 nan 8.300 nan 0.000 0.511 305 A N -0.001 122.939 122.820 0.200 0.000 1.933 305 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 305 A C 1.954 179.586 177.584 0.081 0.000 1.175 305 A CA 2.034 54.139 52.037 0.113 0.000 0.628 305 A CB -0.734 18.315 19.000 0.082 0.000 0.814 305 A HN 0.242 nan 8.150 nan 0.000 0.444 306 D N 0.112 120.568 120.400 0.094 0.000 2.117 306 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 306 D C 1.877 178.174 176.300 -0.004 0.000 0.987 306 D CA 1.182 55.222 54.000 0.066 0.000 0.829 306 D CB -0.347 40.556 40.800 0.172 0.000 0.961 306 D HN 0.539 nan 8.370 nan 0.000 0.460 307 I N 1.315 121.887 120.570 0.003 0.000 2.113 307 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 307 I C 2.580 178.686 176.117 -0.019 0.000 1.070 307 I CA 1.135 62.401 61.300 -0.056 0.000 1.332 307 I CB -0.363 37.598 38.000 -0.066 0.000 1.044 307 I HN -0.074 nan 8.210 nan 0.000 0.402 308 A N 0.337 123.177 122.820 0.033 0.000 1.884 308 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 308 A C 2.297 179.881 177.584 0.000 0.000 1.197 308 A CA 2.475 54.528 52.037 0.027 0.000 0.637 308 A CB -0.901 18.127 19.000 0.046 0.000 0.827 308 A HN 0.542 nan 8.150 nan 0.000 0.450 309 E N -1.063 119.135 120.200 -0.003 0.000 2.077 309 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 309 E C 1.789 178.366 176.600 -0.037 0.000 0.989 309 E CA 1.055 57.445 56.400 -0.016 0.000 0.800 309 E CB -0.133 29.561 29.700 -0.011 0.000 0.746 309 E HN 0.386 nan 8.360 nan 0.000 0.452 310 L N 0.335 121.522 121.223 -0.059 0.000 2.191 310 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 310 L C 2.089 178.916 176.870 -0.071 0.000 1.103 310 L CA 1.513 56.301 54.840 -0.087 0.000 0.769 310 L CB -0.387 41.584 42.059 -0.146 0.000 0.908 310 L HN 0.304 nan 8.230 nan 0.000 0.438 311 M N -1.890 117.678 119.600 -0.053 0.000 2.561 311 M HA 0.188 4.668 4.480 -0.000 0.000 0.238 311 M C 1.316 177.598 176.300 -0.031 0.000 1.131 311 M CA 0.775 56.051 55.300 -0.040 0.000 1.046 311 M CB 0.043 32.626 32.600 -0.029 0.000 1.532 311 M HN 0.395 nan 8.290 nan 0.000 0.497 312 G N 0.125 108.907 108.800 -0.030 0.000 2.179 312 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 312 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 312 G C -0.123 174.768 174.900 -0.016 0.000 0.990 312 G CA -0.446 44.639 45.100 -0.024 0.000 0.646 312 G HN 0.390 nan 8.290 nan 0.000 0.517 313 E N 0.609 120.802 120.200 -0.012 0.000 2.392 313 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 313 E C 0.130 176.727 176.600 -0.005 0.000 1.108 313 E CA -0.506 55.890 56.400 -0.006 0.000 0.916 313 E CB 0.560 30.261 29.700 0.001 0.000 0.989 313 E HN 0.280 nan 8.360 nan 0.000 0.432 314 N N 2.027 120.725 118.700 -0.003 0.000 2.419 314 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 314 N C -0.148 175.363 175.510 0.001 0.000 1.031 314 N CA -0.212 52.836 53.050 -0.002 0.000 0.951 314 N CB 0.486 38.972 38.487 -0.003 0.000 1.101 314 N HN 0.245 nan 8.380 nan 0.000 0.488 315 I N 2.531 123.102 120.570 0.002 0.000 4.154 315 I HA 0.011 4.181 4.170 -0.000 0.000 0.334 315 I C 1.694 177.814 176.117 0.004 0.000 1.371 315 I CA 0.194 61.497 61.300 0.006 0.000 1.110 315 I CB -0.990 37.015 38.000 0.009 0.000 1.085 315 I HN 0.442 nan 8.210 nan 0.000 0.398 316 T N 1.483 116.038 114.554 0.002 0.000 2.565 316 T HA -0.196 4.154 4.350 -0.000 0.000 0.265 316 T C 1.518 176.219 174.700 0.002 0.000 1.082 316 T CA 2.079 64.179 62.100 0.001 0.000 1.173 316 T CB -0.429 68.439 68.868 -0.001 0.000 0.864 316 T HN 0.496 nan 8.240 nan 0.000 0.425 317 G N 0.799 109.600 108.800 0.002 0.000 3.959 317 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 317 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 317 G C -0.213 174.688 174.900 0.002 0.000 1.211 317 G CA -0.344 44.757 45.100 0.001 0.000 1.001 317 G HN 0.351 nan 8.290 nan 0.000 0.561 318 L N 1.252 122.477 121.223 0.004 0.000 2.334 318 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 318 L C 0.730 177.604 176.870 0.005 0.000 1.014 318 L CA -0.994 53.849 54.840 0.004 0.000 0.815 318 L CB 2.085 44.148 42.059 0.006 0.000 1.268 318 L HN 0.196 nan 8.230 nan 0.000 0.428 319 S N -0.214 115.489 115.700 0.004 0.000 2.579 319 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 319 S C 1.102 175.707 174.600 0.008 0.000 1.345 319 S CA -0.356 57.846 58.200 0.004 0.000 1.031 319 S CB 1.033 64.234 63.200 0.001 0.000 0.892 319 S HN 0.690 nan 8.310 nan 0.000 0.529 320 T N 2.299 116.860 114.554 0.010 0.000 2.685 320 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 320 T C 1.682 176.393 174.700 0.018 0.000 1.034 320 T CA 1.923 64.034 62.100 0.019 0.000 1.149 320 T CB -0.674 68.205 68.868 0.019 0.000 0.860 320 T HN 0.541 nan 8.240 nan 0.000 0.449 321 L N 0.677 121.902 121.223 0.005 0.000 2.042 321 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 321 L C 2.543 179.409 176.870 -0.006 0.000 1.076 321 L CA 1.308 56.143 54.840 -0.007 0.000 0.749 321 L CB -0.553 41.497 42.059 -0.016 0.000 0.893 321 L HN 0.148 nan 8.230 nan 0.000 0.432 322 D N -0.166 120.234 120.400 -0.001 0.000 2.178 322 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 322 D C 2.180 178.486 176.300 0.009 0.000 0.974 322 D CA 1.310 55.310 54.000 0.001 0.000 0.841 322 D CB 0.061 40.861 40.800 0.001 0.000 0.953 322 D HN 0.306 nan 8.370 nan 0.000 0.478 323 A N 0.700 123.532 122.820 0.019 0.000 1.929 323 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 323 A C 2.268 179.883 177.584 0.052 0.000 1.176 323 A CA 1.764 53.820 52.037 0.031 0.000 0.628 323 A CB -0.530 18.491 19.000 0.035 0.000 0.816 323 A HN 0.213 nan 8.150 nan 0.000 0.444 324 A N -0.533 122.321 122.820 0.056 0.000 1.902 324 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 324 A C 2.012 179.614 177.584 0.030 0.000 1.181 324 A CA 1.612 53.698 52.037 0.083 0.000 0.623 324 A CB -0.488 18.536 19.000 0.039 0.000 0.818 324 A HN 0.467 nan 8.150 nan 0.000 0.443 325 E N 0.181 120.376 120.200 -0.009 0.000 2.085 325 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 325 E C 1.927 178.528 176.600 0.001 0.000 0.994 325 E CA 1.306 57.693 56.400 -0.022 0.000 0.801 325 E CB -0.201 29.486 29.700 -0.022 0.000 0.743 325 E HN 0.601 nan 8.360 nan 0.000 0.453 326 K N -0.123 120.287 120.400 0.016 0.000 2.152 326 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 326 K C 2.068 178.688 176.600 0.034 0.000 1.048 326 K CA 0.907 57.206 56.287 0.019 0.000 0.933 326 K CB -0.076 32.435 32.500 0.018 0.000 0.721 326 K HN 0.046 nan 8.250 nan 0.000 0.447 327 A N 1.653 124.515 122.820 0.070 0.000 1.898 327 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 327 A C 2.003 179.640 177.584 0.088 0.000 1.181 327 A CA 1.112 53.213 52.037 0.107 0.000 0.620 327 A CB -0.350 18.788 19.000 0.230 0.000 0.819 327 A HN 0.070 nan 8.150 nan 0.000 0.442 328 I N 0.264 120.871 120.570 0.062 0.000 2.099 328 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 328 I C 2.969 179.078 176.117 -0.014 0.000 1.066 328 I CA 1.640 62.946 61.300 0.010 0.000 1.324 328 I CB -1.841 36.134 38.000 -0.041 0.000 1.037 328 I HN 0.346 nan 8.210 nan 0.000 0.401 329 A N 0.843 123.655 122.820 -0.014 0.000 1.986 329 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 329 A C 2.535 180.110 177.584 -0.015 0.000 1.171 329 A CA 2.223 54.249 52.037 -0.018 0.000 0.640 329 A CB -0.766 18.227 19.000 -0.011 0.000 0.811 329 A HN 0.491 nan 8.150 nan 0.000 0.451 330 A N -0.109 122.709 122.820 -0.004 0.000 1.872 330 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 330 A C 2.103 179.679 177.584 -0.013 0.000 1.187 330 A CA 1.358 53.392 52.037 -0.006 0.000 0.614 330 A CB -0.537 18.465 19.000 0.003 0.000 0.826 330 A HN 0.483 nan 8.150 nan 0.000 0.442 331 I N -0.467 120.097 120.570 -0.010 0.000 2.179 331 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 331 I C 2.825 178.915 176.117 -0.044 0.000 1.088 331 I CA 1.908 63.195 61.300 -0.022 0.000 1.357 331 I CB -0.438 37.555 38.000 -0.011 0.000 1.051 331 I HN 0.463 nan 8.210 nan 0.000 0.409 332 T N 0.163 114.683 114.554 -0.058 0.000 2.995 332 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 332 T C 2.087 176.754 174.700 -0.055 0.000 1.091 332 T CA 1.012 63.066 62.100 -0.076 0.000 1.128 332 T CB -0.175 68.629 68.868 -0.107 0.000 0.891 332 T HN 0.224 nan 8.240 nan 0.000 0.492 333 R N -0.278 120.198 120.500 -0.039 0.000 2.066 333 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 333 R C 2.411 178.693 176.300 -0.030 0.000 1.131 333 R CA 1.426 57.508 56.100 -0.031 0.000 0.955 333 R CB -0.611 29.676 30.300 -0.022 0.000 0.851 333 R HN 0.439 nan 8.270 nan 0.000 0.432 334 L N 0.719 121.924 121.223 -0.030 0.000 2.042 334 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 334 L C 2.314 179.164 176.870 -0.033 0.000 1.076 334 L CA 2.081 56.904 54.840 -0.028 0.000 0.749 334 L CB -0.905 41.139 42.059 -0.026 0.000 0.893 334 L HN 0.076 nan 8.230 nan 0.000 0.432 335 S N -0.953 114.721 115.700 -0.043 0.000 2.353 335 S HA -0.249 4.221 4.470 -0.000 0.000 0.222 335 S C 2.013 176.584 174.600 -0.049 0.000 1.035 335 S CA 1.979 60.149 58.200 -0.050 0.000 1.025 335 S CB -0.236 62.925 63.200 -0.065 0.000 0.902 335 S HN 0.540 nan 8.310 nan 0.000 0.440 336 M N 0.808 120.378 119.600 -0.050 0.000 2.132 336 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 336 M C 1.763 178.043 176.300 -0.034 0.000 1.065 336 M CA 1.442 56.714 55.300 -0.047 0.000 1.122 336 M CB -0.673 31.900 32.600 -0.045 0.000 1.365 336 M HN 0.218 nan 8.290 nan 0.000 0.411 337 D N 0.989 121.372 120.400 -0.028 0.000 2.221 337 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 337 D C 1.738 178.027 176.300 -0.019 0.000 0.982 337 D CA 1.252 55.240 54.000 -0.021 0.000 0.857 337 D CB -0.210 40.579 40.800 -0.018 0.000 0.934 337 D HN 0.586 nan 8.370 nan 0.000 0.475 338 I N -4.655 115.902 120.570 -0.022 0.000 3.860 338 I HA 0.343 4.513 4.170 -0.000 0.000 0.319 338 I C 1.222 177.327 176.117 -0.020 0.000 1.279 338 I CA 0.469 61.758 61.300 -0.019 0.000 1.220 338 I CB 0.414 38.404 38.000 -0.018 0.000 1.027 338 I HN -0.020 nan 8.210 nan 0.000 0.428 339 G N 2.160 110.944 108.800 -0.026 0.000 2.134 339 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 339 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 339 G C 0.037 174.917 174.900 -0.033 0.000 0.993 339 G CA -0.258 44.826 45.100 -0.027 0.000 0.669 339 G HN 0.262 nan 8.290 nan 0.000 0.519 340 I N 2.290 122.837 120.570 -0.038 0.000 2.683 340 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 340 I C -1.179 174.904 176.117 -0.057 0.000 1.175 340 I CA -2.048 59.226 61.300 -0.044 0.000 1.429 340 I CB -0.142 37.829 38.000 -0.049 0.000 1.371 340 I HN 0.032 nan 8.210 nan 0.000 0.569 341 P HA 0.060 nan 4.420 nan 0.000 0.268 341 P C -0.103 177.135 177.300 -0.103 0.000 1.204 341 P CA -0.218 62.841 63.100 -0.068 0.000 0.768 341 P CB 0.904 32.578 31.700 -0.044 0.000 0.842 342 Q N 1.016 120.697 119.800 -0.198 0.000 2.391 342 Q HA 0.039 4.379 4.340 -0.000 0.000 0.211 342 Q C 0.099 175.857 176.000 -0.403 0.000 0.908 342 Q CA 1.008 56.612 55.803 -0.331 0.000 0.920 342 Q CB 0.042 28.488 28.738 -0.487 0.000 1.056 342 Q HN 0.703 nan 8.270 nan 0.000 0.523 343 H N -0.414 118.640 119.070 -0.028 0.000 2.547 343 H HA 0.271 4.827 4.556 -0.000 0.000 0.342 343 H C 0.870 176.146 175.328 -0.086 0.000 1.048 343 H CA -0.442 55.561 56.048 -0.076 0.000 1.204 343 H CB 1.791 31.460 29.762 -0.155 0.000 1.493 343 H HN -0.141 nan 8.280 nan 0.000 0.511 344 L N 1.487 122.757 121.223 0.080 0.000 2.187 344 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 344 L C 2.636 179.511 176.870 0.009 0.000 1.100 344 L CA 1.116 56.014 54.840 0.095 0.000 0.765 344 L CB -0.229 41.994 42.059 0.274 0.000 0.904 344 L HN 0.636 nan 8.230 nan 0.000 0.437 345 R N 0.377 120.746 120.500 -0.217 0.000 2.139 345 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 345 R C 1.489 177.700 176.300 -0.148 0.000 1.145 345 R CA 1.704 57.592 56.100 -0.353 0.000 0.976 345 R CB -0.090 29.710 30.300 -0.832 0.000 0.866 345 R HN 0.375 nan 8.270 nan 0.000 0.449 346 D N -0.262 120.081 120.400 -0.096 0.000 2.347 346 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 346 D C 0.395 176.660 176.300 -0.058 0.000 0.976 346 D CA 0.573 54.538 54.000 -0.057 0.000 0.884 346 D CB 0.366 41.151 40.800 -0.024 0.000 0.915 346 D HN 0.181 nan 8.370 nan 0.000 0.526 347 L N -0.337 120.840 121.223 -0.076 0.000 3.017 347 L HA 0.306 4.646 4.340 -0.000 0.000 0.255 347 L C 1.407 178.153 176.870 -0.206 0.000 1.247 347 L CA -0.044 54.736 54.840 -0.100 0.000 1.038 347 L CB -0.242 41.774 42.059 -0.072 0.000 1.380 347 L HN -0.005 nan 8.230 nan 0.000 0.548 348 G N 0.178 108.868 108.800 -0.184 0.000 2.153 348 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 348 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 348 G C 0.411 175.035 174.900 -0.461 0.000 0.994 348 G CA 0.401 45.362 45.100 -0.232 0.000 0.698 348 G HN 0.210 nan 8.290 nan 0.000 0.521 349 V N 0.009 119.649 119.914 -0.458 0.000 2.775 349 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 349 V C 0.739 176.831 176.094 -0.003 0.000 1.062 349 V CA 0.210 62.260 62.300 -0.417 0.000 1.063 349 V CB 1.485 33.284 31.823 -0.040 0.000 0.994 349 V HN 0.339 nan 8.190 nan 0.000 0.483 350 K N 2.440 122.827 120.400 -0.021 0.000 2.324 350 K HA 0.363 4.683 4.320 -0.000 0.000 0.253 350 K C 0.717 176.859 176.600 -0.764 0.000 0.932 350 K CA -0.639 55.511 56.287 -0.227 0.000 0.799 350 K CB 2.135 34.569 32.500 -0.109 0.000 1.154 350 K HN 0.617 nan 8.250 nan 0.000 0.425 351 E N 0.413 119.947 120.200 -1.111 0.000 2.209 351 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 351 E C 1.060 176.957 176.600 -1.172 0.000 0.993 351 E CA 1.731 57.120 56.400 -1.686 0.000 0.819 351 E CB 0.212 29.259 29.700 -1.088 0.000 0.745 351 E HN 0.663 nan 8.360 nan 0.000 0.477 352 T N -2.203 111.979 114.554 -0.619 0.000 3.086 352 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 352 T C 0.789 175.356 174.700 -0.222 0.000 1.074 352 T CA 0.008 61.909 62.100 -0.331 0.000 0.988 352 T CB 0.182 68.927 68.868 -0.206 0.000 0.988 352 T HN -0.111 nan 8.240 nan 0.000 0.530 353 D N 0.587 120.824 120.400 -0.273 0.000 2.347 353 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 353 D C 1.163 177.474 176.300 0.019 0.000 0.985 353 D CA -0.037 53.912 54.000 -0.085 0.000 0.879 353 D CB -0.256 40.522 40.800 -0.036 0.000 0.919 353 D HN 0.292 nan 8.370 nan 0.000 0.526 354 F N 1.021 120.866 119.950 -0.175 0.000 2.095 354 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 354 F C -0.386 175.380 175.800 -0.057 0.000 1.104 354 F CA 0.419 58.301 58.000 -0.197 0.000 1.232 354 F CB -2.196 36.735 39.000 -0.114 0.000 0.987 354 F HN 0.091 nan 8.300 nan 0.000 0.475 355 P HA -0.222 nan 4.420 nan 0.000 0.215 355 P C 1.715 179.089 177.300 0.124 0.000 1.157 355 P CA 1.558 64.735 63.100 0.128 0.000 0.868 355 P CB -0.355 31.401 31.700 0.094 0.000 0.788 356 Y N -0.414 119.890 120.300 0.007 0.000 2.163 356 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 356 Y C 2.304 178.206 175.900 0.003 0.000 1.136 356 Y CA 1.572 59.668 58.100 -0.007 0.000 1.147 356 Y CB -0.887 37.552 38.460 -0.034 0.000 0.987 356 Y HN -0.212 nan 8.280 nan 0.000 0.509 357 M N -0.438 119.111 119.600 -0.086 0.000 2.213 357 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 357 M C 2.357 178.660 176.300 0.005 0.000 1.062 357 M CA 1.560 56.771 55.300 -0.147 0.000 1.105 357 M CB -0.358 32.102 32.600 -0.234 0.000 1.385 357 M HN 0.476 nan 8.290 nan 0.000 0.417 358 A N -0.210 122.656 122.820 0.077 0.000 1.897 358 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 358 A C 1.992 179.550 177.584 -0.044 0.000 1.181 358 A CA 1.649 53.728 52.037 0.071 0.000 0.620 358 A CB -0.697 18.352 19.000 0.080 0.000 0.821 358 A HN 0.535 nan 8.150 nan 0.000 0.443 359 E N -0.658 119.502 120.200 -0.067 0.000 2.077 359 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 359 E C 1.966 178.494 176.600 -0.121 0.000 0.989 359 E CA 1.470 57.822 56.400 -0.081 0.000 0.800 359 E CB -0.168 29.495 29.700 -0.061 0.000 0.746 359 E HN 0.501 nan 8.360 nan 0.000 0.452 360 M N 0.175 119.645 119.600 -0.216 0.000 2.156 360 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 360 M C 2.504 178.749 176.300 -0.092 0.000 1.067 360 M CA 1.272 56.455 55.300 -0.195 0.000 1.131 360 M CB -0.975 31.422 32.600 -0.339 0.000 1.368 360 M HN 0.164 nan 8.290 nan 0.000 0.416 361 A N 0.321 123.094 122.820 -0.079 0.000 1.972 361 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 361 A C 2.263 179.781 177.584 -0.109 0.000 1.169 361 A CA 1.121 53.121 52.037 -0.062 0.000 0.635 361 A CB -0.940 18.017 19.000 -0.072 0.000 0.810 361 A HN 0.462 nan 8.150 nan 0.000 0.446 362 L N -1.151 119.995 121.223 -0.129 0.000 2.191 362 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 362 L C 2.009 178.872 176.870 -0.013 0.000 1.103 362 L CA 1.553 56.332 54.840 -0.102 0.000 0.769 362 L CB -0.211 41.804 42.059 -0.073 0.000 0.908 362 L HN 0.402 nan 8.230 nan 0.000 0.438 363 K N -0.973 119.420 120.400 -0.011 0.000 2.393 363 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 363 K C 0.435 177.065 176.600 0.049 0.000 1.026 363 K CA -0.266 56.029 56.287 0.013 0.000 1.064 363 K CB 0.178 32.677 32.500 -0.001 0.000 0.833 363 K HN 0.253 nan 8.250 nan 0.000 0.521 364 D N -0.074 120.367 120.400 0.068 0.000 2.414 364 D HA -0.030 4.610 4.640 -0.000 0.000 0.242 364 D C 1.013 177.406 176.300 0.155 0.000 1.129 364 D CA 0.141 54.213 54.000 0.120 0.000 0.885 364 D CB 1.478 42.377 40.800 0.165 0.000 1.198 364 D HN 0.208 nan 8.370 nan 0.000 0.437 365 G N 3.551 112.448 108.800 0.162 0.000 2.450 365 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 365 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 365 G C 1.381 176.420 174.900 0.231 0.000 1.130 365 G CA 0.566 45.777 45.100 0.186 0.000 0.760 365 G HN 0.630 nan 8.290 nan 0.000 0.557 366 N N 0.474 119.317 118.700 0.238 0.000 2.453 366 N HA 0.119 4.859 4.740 -0.000 0.000 0.183 366 N C 2.299 177.975 175.510 0.277 0.000 1.041 366 N CA 0.601 53.798 53.050 0.245 0.000 0.900 366 N CB -0.045 38.595 38.487 0.256 0.000 0.961 366 N HN 0.356 nan 8.380 nan 0.000 0.443 367 A N 0.027 123.027 122.820 0.301 0.000 2.014 367 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 367 A C 1.674 179.541 177.584 0.471 0.000 1.163 367 A CA 0.693 52.977 52.037 0.410 0.000 0.652 367 A CB -0.506 18.663 19.000 0.281 0.000 0.808 367 A HN 0.349 nan 8.150 nan 0.000 0.449 368 F N 1.589 121.657 119.950 0.197 0.000 2.558 368 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 368 F C 2.216 178.087 175.800 0.120 0.000 1.119 368 F CA 1.018 59.110 58.000 0.153 0.000 1.451 368 F CB -0.106 38.967 39.000 0.121 0.000 1.091 368 F HN 0.265 nan 8.300 nan 0.000 0.563 369 S N -1.474 114.262 115.700 0.060 0.000 2.575 369 S HA 0.004 4.474 4.470 -0.000 0.000 0.215 369 S C 0.832 175.404 174.600 -0.047 0.000 0.966 369 S CA -0.435 57.730 58.200 -0.057 0.000 0.911 369 S CB -0.836 62.384 63.200 0.033 0.000 0.780 369 S HN 0.370 nan 8.310 nan 0.000 0.514 370 N N 3.528 122.221 118.700 -0.012 0.000 2.411 370 N HA 0.043 4.783 4.740 -0.000 0.000 0.261 370 N C -1.580 173.824 175.510 -0.176 0.000 1.248 370 N CA -0.878 52.097 53.050 -0.125 0.000 0.885 370 N CB 1.146 39.412 38.487 -0.368 0.000 1.062 370 N HN 0.114 nan 8.380 nan 0.000 0.471 371 P HA -0.096 nan 4.420 nan 0.000 0.222 371 P C 0.112 177.325 177.300 -0.144 0.000 1.147 371 P CA 1.067 64.095 63.100 -0.120 0.000 0.790 371 P CB 0.333 31.990 31.700 -0.072 0.000 0.780 372 R N 0.659 121.029 120.500 -0.217 0.000 2.387 372 R HA 0.313 4.653 4.340 -0.000 0.000 0.314 372 R C -0.176 176.025 176.300 -0.164 0.000 0.958 372 R CA -0.719 55.248 56.100 -0.222 0.000 0.846 372 R CB 0.989 31.065 30.300 -0.375 0.000 1.147 372 R HN -0.238 nan 8.270 nan 0.000 0.447 373 K N 3.251 123.638 120.400 -0.020 0.000 2.267 373 K HA 0.306 4.626 4.320 -0.000 0.000 0.282 373 K C -0.658 176.069 176.600 0.212 0.000 1.078 373 K CA -0.266 56.099 56.287 0.129 0.000 0.903 373 K CB 1.218 33.798 32.500 0.133 0.000 1.111 373 K HN 0.822 nan 8.250 nan 0.000 0.475 374 G N 2.489 111.529 108.800 0.399 0.000 3.075 374 G HA2 0.333 4.293 3.960 -0.000 0.000 0.253 374 G HA3 0.333 4.293 3.960 -0.000 0.000 0.253 374 G C -0.839 174.219 174.900 0.263 0.000 1.353 374 G CA -0.764 44.576 45.100 0.399 0.000 1.051 374 G HN 0.803 nan 8.290 nan 0.000 0.553 375 N N -1.950 116.857 118.700 0.178 0.000 3.294 375 N HA 0.249 4.989 4.740 -0.000 0.000 0.355 375 N C 0.325 175.851 175.510 0.027 0.000 1.497 375 N CA -0.583 52.521 53.050 0.090 0.000 0.707 375 N CB 1.718 40.253 38.487 0.079 0.000 1.732 375 N HN 0.417 nan 8.380 nan 0.000 0.640 376 E N 0.260 120.470 120.200 0.015 0.000 2.072 376 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 376 E C 1.671 178.275 176.600 0.006 0.000 0.982 376 E CA 1.346 57.744 56.400 -0.003 0.000 0.803 376 E CB -0.074 29.633 29.700 0.012 0.000 0.755 376 E HN 0.461 nan 8.360 nan 0.000 0.453 377 Q N 1.105 120.920 119.800 0.024 0.000 2.112 377 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 377 Q C 1.884 177.889 176.000 0.008 0.000 0.987 377 Q CA 1.644 57.464 55.803 0.028 0.000 0.858 377 Q CB -0.119 28.642 28.738 0.039 0.000 0.905 377 Q HN 0.303 nan 8.270 nan 0.000 0.420 378 E N -0.008 120.196 120.200 0.007 0.000 2.072 378 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 378 E C 1.943 178.420 176.600 -0.205 0.000 0.985 378 E CA 0.892 57.274 56.400 -0.030 0.000 0.801 378 E CB -0.078 29.684 29.700 0.104 0.000 0.750 378 E HN 0.348 nan 8.360 nan 0.000 0.452 379 I N 0.980 121.425 120.570 -0.209 0.000 2.315 379 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 379 I C 2.486 178.463 176.117 -0.234 0.000 1.117 379 I CA 0.667 61.770 61.300 -0.329 0.000 1.404 379 I CB -0.240 37.554 38.000 -0.344 0.000 1.071 379 I HN 0.090 nan 8.210 nan 0.000 0.419 380 A N 0.915 123.698 122.820 -0.062 0.000 1.908 380 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 380 A C 2.546 180.075 177.584 -0.092 0.000 1.181 380 A CA 1.915 53.967 52.037 0.026 0.000 0.627 380 A CB -0.832 18.222 19.000 0.089 0.000 0.818 380 A HN 0.425 nan 8.150 nan 0.000 0.445 381 A N -0.263 122.502 122.820 -0.091 0.000 1.972 381 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 381 A C 2.070 179.559 177.584 -0.158 0.000 1.169 381 A CA 1.495 53.482 52.037 -0.083 0.000 0.635 381 A CB -0.607 18.370 19.000 -0.038 0.000 0.810 381 A HN 0.537 nan 8.150 nan 0.000 0.446 382 I N -2.095 118.313 120.570 -0.271 0.000 2.286 382 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 382 I C 2.140 178.024 176.117 -0.390 0.000 1.104 382 I CA 1.011 62.112 61.300 -0.332 0.000 1.397 382 I CB -0.395 37.332 38.000 -0.455 0.000 1.072 382 I HN 0.245 nan 8.210 nan 0.000 0.417 383 F N 1.146 120.802 119.950 -0.490 0.000 2.126 383 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 383 F C 2.734 178.077 175.800 -0.760 0.000 1.096 383 F CA 1.563 59.091 58.000 -0.787 0.000 1.255 383 F CB -0.641 37.500 39.000 -1.432 0.000 0.997 383 F HN -0.060 nan 8.300 nan 0.000 0.479 384 R N 0.179 120.445 120.500 -0.389 0.000 2.092 384 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 384 R C 2.128 178.454 176.300 0.044 0.000 1.119 384 R CA 1.411 57.529 56.100 0.029 0.000 0.970 384 R CB -0.237 30.125 30.300 0.103 0.000 0.864 384 R HN 0.323 nan 8.270 nan 0.000 0.440 385 Q N -0.724 119.010 119.800 -0.110 0.000 2.170 385 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 385 Q C 1.821 177.518 176.000 -0.504 0.000 0.976 385 Q CA 1.579 57.258 55.803 -0.206 0.000 0.858 385 Q CB 0.040 28.665 28.738 -0.189 0.000 0.907 385 Q HN 0.433 nan 8.270 nan 0.000 0.433 386 A N -0.321 122.219 122.820 -0.467 0.000 2.169 386 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 386 A C 0.626 178.242 177.584 0.055 0.000 1.153 386 A CA -0.133 51.678 52.037 -0.376 0.000 0.756 386 A CB -0.077 18.826 19.000 -0.161 0.000 0.813 386 A HN 0.291 nan 8.150 nan 0.000 0.471 387 F N 0.000 119.959 119.950 0.015 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.093 58.000 0.156 0.000 1.383 387 F CB 0.000 39.202 39.000 0.337 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574